4-hydroxy-3-(trifluoromethyl)benzoic acid

• ChemBase ID: 68672
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: C(=O)(c1cc(c(cc1)O)C(F)(F)F)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3,12H,(H,13,14)
• InChIKey: DPVRVZQEDJVWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 4-hydroxy-3-(trifluoromethyl)benzoic acid
• Synonyms: 4-Hydroxy-3-(trifluoromethyl)benzoic acid; 4-Hydroxy-3-(trifluoromethyl)benzoic acid; 4-羟基-3-三氟甲基苯甲酸

Database IDs

• CAS Number: 220239-68-9
• EC Number: None
• MDL Number: MFCD01091008
• PubChem SID: 162034402
• PubChem CID: 2775112

CALCULATED PROPERTIES

• Acid pKa: 4.24763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9310381
• LogD (pH = 7.4): -0.82532066
• Log P: 2.205112
• Molar Refractivity: 41.2688 cm^3
• Polarizability: 14.7642 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-147°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: 95+%; 98%