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

• ChemBase ID: 7325
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: c1cc(c(c(c1)CO)Cl)C(F)(F)F
• Canonical SMILES: OCc1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3,13H,4H2
• InChIKey: MQUXXVLMXCHGDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-3-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2-chloro-3-(trifluoromethyl)phenyl]methanol
• Synonyms: 2-Chloro-3-(trifluoromethyl)benzyl alcohol; 2-Chloro-3-(trifluoromethyl)benzyl alcohol; 2-氯-3-(三氟甲基)苯甲醇

Database IDs

• CAS Number: 261763-20-6
• MDL Number: MFCD01631537
• PubChem SID: 160970632
• PubChem CID: 2778108

CALCULATED PROPERTIES

• Acid pKa: 14.6329
• 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: 16.00645 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-77°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+%