2-[4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 9219
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: c1(ccc(cc1)C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: HNORVZDAANCHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: (α,α,α-Trifluoro-p-tolyl)acetic acid; 4-(Trifluoromethyl)phenylacetic acid; p-(TRIFLUOROMETHYL)PHENYLACETIC ACID; 4-(Trifluoromethyl)phenylacetic acid 98%; 4-(Trifluoromethyl)phenylacetic acid; (alpha,alpha,alpha-Trifluoro-p-tolyl)acetic acid; [4-(trifluoromethyl)phenyl]acetic acid; (α,α,α-三氟对甲苯基)乙酸; 4-(三氟甲基)苯乙酸; 4-(三氟甲基)苯基乙酸

Database IDs

• CAS Number: 32857-62-8
• EC Number: 251-263-5
• MDL Number: MFCD00004352
• Beilstein Number: 2267687
• PubChem SID: 24889569; 160972526; 24853947
• PubChem CID: 118342

CALCULATED PROPERTIES

• Acid pKa: 3.7634585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75134754
• LogD (pH = 7.4): -0.7899408
• 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: 79-81°C; 79-85°C; 82-85 °C; 82-85 °C(lit.); 83 - 85°C; 83-85°C
• Hydrophobicity(logP): 2.297

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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: ≥97.0% (GC); 95%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: CF3C6H4CH2CO2H

DETAILS

MP Biomedicals - 05223089

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 233021

Packaging
5 g in glass bottle