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103-82-2 molecular structure
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2-phenylacetic acid

ChemBase ID: 108459
Molecular Formular: C8H8O2
Molecular Mass: 136.14792
Monoisotopic Mass: 136.0524295
SMILES and InChIs

SMILES:
OC(=O)Cc1ccccc1
Canonical SMILES:
OC(=O)Cc1ccccc1
InChI:
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey:
WLJVXDMOQOGPHL-UHFFFAOYSA-N

Cite this record

CBID:108459 http://www.chembase.cn/molecule-108459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylacetic acid
IUPAC Traditional name
phenylacetic acid
ω-phenylacetic acid
Synonyms
alpha-Tolylic acid
PHENYLACETIC ACID
PAA
Phenylacetic acid
α-Tolylic acid
Benzeneacetic acid
α-甲苯甲酸
苯醋酸
苯乙酸
CAS Number
103-82-2
EC Number
203-148-6
MDL Number
MFCD00004313
Beilstein Number
1099647
Merck Index
147268
PubChem SID
24901368
24898234
24901369
24898731
162095636
PubChem CID
999
CHEBI ID
30745
CHEMBL
1044
Chemspider ID
10181341
FEMA ID
2878
Unique Ingredient Identifier
ER5I1W795A
Wikipedia Title
Phenylacetic_acid
Council of Europe Number
672
672c
Flavis Number
8.038

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5469437  H Acceptors
H Donor LogD (pH = 5.5) 0.6132117 
LogD (pH = 7.4) -1.1596477  Log P 1.6109941 
Molar Refractivity 37.3656 cm3 Polarizability 14.518331 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
15g/L in water expand Show data source
Apperance
white expand Show data source
Melting Point
76–77 °C expand Show data source
76-78 °C(lit.) expand Show data source
76-79°C expand Show data source
Boiling Point
265 °C(lit.) expand Show data source
265.5 °C expand Show data source
265°C expand Show data source
Flash Point
132 °C expand Show data source
132°C(270°F) expand Show data source
269.6 °F expand Show data source
Density
1.0809 g/cm3 expand Show data source
1.081 g/mL at 25 °C(lit.) expand Show data source
1.100 expand Show data source
Vapor Pressure
1 mmHg ( 97 °C) expand Show data source
Vapor Density
~4 (vs air) expand Show data source
pKa
4.31 expand Show data source
Organoleptic
cheese; chocolate; honey; musty; fruity; floral; raspberry; rose; strawberry; vanilla; meaty; wine-like; vegetable; herbaceous expand Show data source
honey; floral; green; sweet expand Show data source
RTECS
AJ2430000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98.0% (T) expand Show data source
≥99% expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
natural expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
plant cell culture tested expand Show data source
Impurities
≤0.5% water expand Show data source
Linear Formula
C6H5CH2CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207431 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P16621 external link
Packaging
1 kg in poly bottle
100, 500 g in poly bottle
5 g in glass bottle
Sigma Aldrich - W287814 external link
Biochem/physiol Actions
Odor at 1.0%
Taste at 50 ppm
General description
Natural Occurrence: Guava, wines, papaya, raspberry, strawberry, potato, tomato, gruyere, Swiss and cheddar cheeses, mango, passion fruit, honey and tea.
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle
Sigma Aldrich - W287806 external link
Packaging
1 kg in glass bottle
1 kg in poly bottle
10 kg in poly drum
1 sample in glass bottle
25 kg in fiber drum
Sigma Aldrich - 78490 external link
Other Notes
Sales restrictions may apply

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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