2-[3-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 9218
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: c1cc(cc(c1)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: BLXXCCIBGGBDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 3-(Trifluoromethyl)phenylacetic acid; 3-(Carboxymethyl)benzotrifluoride; 3-(Trifluoromethyl)phenylacetic acid 97%; (α,α,α-Trifluoro-m-tolyl)acetic acid; 3-(Trifluoromethyl)phenylacetic acid; (alpha,alpha,alpha-Trifluoro-m-tolyl)acetic acid; (α,α,α-三氟间甲苯基)乙酸; 3-(三氟甲基)苯乙酸

Database IDs

• CAS Number: 351-35-9
• EC Number: 206-511-7
• MDL Number: MFCD00004339
• Beilstein Number: 2213223
• PubChem SID: 24889568; 24851591; 160972525
• PubChem CID: 67695

CALCULATED PROPERTIES

• Acid pKa: 3.763457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7513463
• LogD (pH = 7.4): -0.7899413
• Log P: 2.4888425
• Molar Refractivity: 43.3393 cm^3
• Polarizability: 15.829863 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~75 °C; 76-79 °C(lit.); 76-79°C; 77-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 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

Product Information

• Purity: ≥99.0% (T); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: CF3C6H4CH2CO2H

DETAILS

Sigma Aldrich - 193356

Packaging
10, 50 g in poly bottle