[4-chloro-3-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 7326
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: c1c(c(cc(c1)CO)C(F)(F)F)Cl
• Canonical SMILES: OCc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H6ClF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3,13H,4H2
• InChIKey: JRYCPYROZOWIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [4-chloro-3-(trifluoromethyl)phenyl]methanol
• Synonyms: 2-Chloro-5-(hydroxymethyl)benzotrifluoride; 4-Chloro-3-(trifluoromethyl)benzyl alcohol; (4-Chloro-3-(trifluoroMethyl)phenyl)Methanol; 4-Chloro-3-(trifluoromethyl)benzyl alcohol; 4-氯-3-三氟甲基苄醇

Database IDs

• CAS Number: 65735-71-9
• MDL Number: MFCD01631538
• PubChem SID: 160970633
• PubChem CID: 2778111

CALCULATED PROPERTIES

• Acid pKa: 14.858236
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6877892
• LogD (pH = 7.4): 2.6877892
• Log P: 2.6877892
• Molar Refractivity: 43.6524 cm^3
• Polarizability: 16.001797 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C; 44-46°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+%; 97+%; 98%