5-methyl-2-(trifluoromethyl)benzoic acid

• ChemBase ID: 296191
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: Cc1ccc(c(c1)C(=O)O)C(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-5-2-3-7(9(10,11)12)6(4-5)8(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: YYEMDMKMHBXYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 5-methyl-2-(trifluoromethyl)benzoic acid
• Synonyms: 5-Methyl-2-(trifluoromethyl)benzoic acid; 5-甲基-2-三氟苯甲基苯甲酸

Database IDs

• MDL Number: MFCD06660291
• PubChem SID: 180681722
• PubChem CID: 14203325

CALCULATED PROPERTIES

• Acid pKa: 3.1231384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67295164
• LogD (pH = 7.4): -0.43591565
• Log P: 3.0220985
• Molar Refractivity: 44.3291 cm^3
• Polarizability: 15.742374 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%