3-hydroxy-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 100927
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: Oc1cc(cc(c1)C(=O)O)C(F)(F)F
• Canonical SMILES: Oc1cc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3,12H,(H,13,14)
• InChIKey: BJUOAPFXYPEEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-hydroxy-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-Carboxy-5-(trifluoromethyl)phenol; 3-Carboxy-5-hydroxybenzotrifluoride; 3-Hydroxy-5-(trifluoromethyl)benzoic acid; 3-Hydroxy-5-(trifluoromethyl)benzoic acid; 3-羟基-5-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 328-69-8
• EC Number: None
• MDL Number: MFCD07368783
• PubChem SID: 162086995
• PubChem CID: 2783146

CALCULATED PROPERTIES

• Acid pKa: 3.710503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4163545
• LogD (pH = 7.4): -1.1041561
• Log P: 2.205112
• Molar Refractivity: 41.2688 cm^3
• Polarizability: 14.764022 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°C; 191-193°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: 98%; 99%