4-methyl-2-(trifluoromethyl)benzoic acid

• ChemBase ID: 93211
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: OC(=O)c1c(cc(cc1)C)C(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H,13,14)
• InChIKey: PHJOGJTZXVBKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 4-methyl-2-(trifluoromethyl)benzoic acid
• Synonyms: 2-(Trifluoromethyl)-p-toluic acid; 4-Carboxy-3-(trifluoromethyl)toluene; 2-Carboxy-5-methylbenzotrifluoride; 4-Methyl-2-(trifluoromethyl)benzoic acid; 4-Methyl-2-(trifluoromethyl)benzoic acid; 4-甲基-2-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 120985-64-0
• MDL Number: MFCD01631591
• PubChem SID: 162079896
• PubChem CID: 2775591

CALCULATED PROPERTIES

• Acid pKa: 3.3170664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8554516
• LogD (pH = 7.4): -0.40033132
• Log P: 3.0220985
• Molar Refractivity: 44.3291 cm^3
• Polarizability: 15.742484 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-141°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%