4-methoxy-3-(trifluoromethyl)benzoic acid

• ChemBase ID: 6682
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: c1c(c(cc(c1)C(=O)O)C(F)(F)F)OC
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H7F3O3/c1-15-7-3-2-5(8(13)14)4-6(7)9(10,11)12/h2-4H,1H3,(H,13,14)
• InChIKey: VNWUPESTVBTYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(trifluoromethyl)benzoic acid
• Synonyms: 4-Methoxy-3-(trifluoromethyl)benzoic acid; 3-Trifluoromethyl-p-anisic acid; 4-Methoxy-3-(trifluoromethyl)benzoic acid; 4-甲氧基-3-三氟甲基苯甲酸

Database IDs

• CAS Number: 213598-09-5
• EC Number: 000-000-0
• MDL Number: MFCD01091014
• Beilstein Number: 8619237
• PubChem SID: 160969989
• PubChem CID: 2775295

CALCULATED PROPERTIES

• Acid pKa: 4.2352104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0655857
• LogD (pH = 7.4): -0.65818644
• Log P: 2.351006
• Molar Refractivity: 45.7511 cm^3
• Polarizability: 16.592129 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C; 169-171°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 98%