InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

Advertisements

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	2157
Empirical Formula:	C₉H₈O₄
Molecular Weight:	180.1574
Nominal Mass:	180 Da
Average Mass:	180.1574 Da
Monoisotopic Mass:	180.042259 Da

Systematic Name:

2-(acetyloxy)benzoic acid

SMILES:

O=C(Oc1ccccc1C(=O)O)C Copy

InChI:

InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) Copy

InChIKey:

BSYNRYMUTXBXSQ-UHFFFAOYAW

Std. InChI:

InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) Copy

Std. InChIKey:

BSYNRYMUTXBXSQ-UHFFFAOYSA-N

LicenseWikipedia Article(s)

Patents

Articles

Identifiers

Names and Synonyms
Database ID(s)

Edit

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

11126-35-5 [RN]

11126-37-7 [RN]

2-(Acetyloxy)benzolcarbonsäure

2349-94-2 [RN]

26914-13-6 [RN]

2-Acetoxybenzoesäure

2-Acetoxybenzoic acid

50-78-2 [RN]

98201-60-6 [RN]

A.S.A.

More...

Edit

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

S 211

A2093_SIGMA

A3160_SIGMA

A5376_SIGMA

A6810_SIGMA

AC 5230

AI3-02956

AIDS006788

AIDS-006788

BRN 0779271

More...

Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.
Pred. Prop. (ChemAxon)

ACD/LogP:	1.19	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.8	ACD/LogD (pH 7.4):	-1.89
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1.08	ACD/KOC (pH 7.4):	1
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.55	Molar Refractivity:	44.52 cm³
Molar Volume:	139.5 cm³	Polarizability:	17.65 10^-24cm³
Surface Tension:	49.8 dyne/cm	Density:	1.29 g/cm³
Flash Point:	131.2 °C	Enthalpy of Vaporization:	59.45 kJ/mol
Boiling Point:	321.4 °C at 760 mmHg	Vapour Pressure:	0.000124 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.13
    Log Kow (Exper. database match) =  1.19
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-005  (Modified Grain method)
    MP  (exp database):  135 deg C
    VP  (exp database):  2.52E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000309 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5295
       log Kow used: 1.19 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4600 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11196 mg/L
    Wat Sol (Exper. database match) =  4600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.30E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (exp database)
  Log Kaw used:  -7.275  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0128
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9301
   Biowin6 (MITI Non-Linear Model):   0.9379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8122
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0412 Pa (0.000309 mm Hg)
  Log Koa (Koawin est  ): 8.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-005 
       Octanol/air (Koa) model:  7.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00262 
       Mackay model           :  0.00579 
       Octanol/air (Koa) model:  0.0057 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3068 E-12 cm3/molecule-sec
      Half-Life =     8.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.19 (expkow database)

 Volatilization from Water:
    Henry LC:  1.3E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.045E+005  hours   (2.519E+004 days)
    Half-Life from Model Lake : 6.595E+006  hours   (2.748E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0285          196          1000       
   Water     32.8            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 621 hr

User Data

experimental physchem properties

Melting Point: 136-140

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 138 - 140 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 284F (Decomposes)

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: ca. 140 C (decomposes)

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 250(482F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.400

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.35

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Vapor Pressure: 0 mmHg (approx)

No description available

miscellaneous

Appearance: white crystalline powder or tablets

Visual appearance of the given substance.

Appearance: Odorless, colorless to white, crystal-line powder. [aspirin] [Note: Develops the vinegar-like odor of acetic acid on contact with moisture.]

Visual appearance of the given substance.

Stability: Stable. Keep dry. Incompatible with strong oxidizing agents, strongbases, strong acids, various other compounds such as iodides, iron salts,quinine salts, etc.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 200 mg kg-1 , SKN-RBT LD50 > 7940 mg kg-1 , ORL-MAM LD50 1750 mg kg-1 , ORL-MAN LD50 (estimated) 400 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Irritates skin and eyes, harmful if swallowed

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, upper respiratory system; increased blood clotting time; nausea, vomiting; liver, kidney injury

No description available

Target Organs: Eyes, skin, respiratory system, blood, liver, kidneys

No description available

Incompatibilities and Reactivities: Solutions of alkali hydroxides or carbonates, strong oxidizers, moisture [Note: Slowly hydrolyzes in moist air to salicyclic & acetic acids.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: No recommendation Change: Daily Provide: Eyewash, Quick drench

No description available

Exposure Limits: NIOSH REL : TWA 5 mg/m 3 OSHA PEL ?: none

No description available

Calculate properties at chemicalize.org

Medical Subject Headings Classification

DailyMed

SimBioSys LASSO

Spectra

Images

Curation

RSC Databases