2-phenylacetic acid

• ChemBase ID: 108459
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 103-82-2
• EC Number: 203-148-6
• MDL Number: MFCD00004313
• Beilstein Number: 1099647
• Merck Index: 147268
• PubChem SID: 24901369; 24898731; 162095636; 24901368; 24898234
• 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: 672c; 672
• Flavis Number: 8.038

CALCULATED PROPERTIES

• Acid pKa: 4.5469437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6132117
• LogD (pH = 7.4): -1.1596477
• Log P: 1.6109941
• Molar Refractivity: 37.3656 cm^3
• Polarizability: 14.518331 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 15g/L in water
• Apperance: white
• Melting Point: 76–77 °C; 76-78 °C(lit.); 76-79°C
• Boiling Point: 265 °C(lit.); 265.5 °C; 265°C
• Flash Point: 132 °C; 132°C(270°F); 269.6 °F
• Density: 1.0809 g/cm^3; 1.081 g/mL at 25 °C(lit.); 1.100
• Vapor Pressure: 1 mmHg ( 97 °C)
• Vapor Density: ~4 (vs air)
• pKa: 4.31
• Organoleptic: cheese; chocolate; honey; musty; fruity; floral; raspberry; rose; strawberry; vanilla; meaty; wine-like; vegetable; herbaceous; honey; floral; green; sweet

Safety Information

• RTECS: AJ2430000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (T); ≥99%; 99%
• Grade: FG; Halal; natural; NI; purum
• Suitability: plant cell culture tested
• Impurities: ≤0.5% water
• Linear Formula: C6H5CH2CO2H

DETAILS

MP Biomedicals - 05207431

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P16621

Packaging
1 kg in poly bottle
100, 500 g in poly bottle
5 g in glass bottle

Sigma Aldrich - W287814

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

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

Other Notes
Sales restrictions may apply