2-methyl-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 93209
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: OC(=O)c1c(ccc(c1)C(F)(F)F)C
• Canonical SMILES: OC(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-5-2-3-6(9(10,11)12)4-7(5)8(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: STJUSBSLJXOSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13055-63-5
• EC Number: None
• MDL Number: MFCD01631589
• PubChem SID: 162079894
• PubChem CID: 2775585

CALCULATED PROPERTIES

• Acid pKa: 3.8134842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3329257
• LogD (pH = 7.4): -0.23403953
• Log P: 3.0220985
• Molar Refractivity: 44.3291 cm^3
• Polarizability: 15.742295 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C; 123-125°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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%