(6-chloro-2-fluoro-3-methylphenyl)methanol

• ChemBase ID: 7127
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: c1cc(c(c(c1Cl)CO)F)C
• Canonical SMILES: OCc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C8H8ClFO/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3,11H,4H2,1H3
• InChIKey: YNUCFHGCYQNKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-2-fluoro-3-methylphenyl)methanol
• IUPAC Traditional name: (6-chloro-2-fluoro-3-methylphenyl)methanol
• Synonyms: 6-Chloro-2-fluoro-3-methylbenzyl alcohol; 6-Chloro-2-fluoro-3-methylbenzyl alcohol; 6-氯-2-氟-3-甲基苄醇

Database IDs

• CAS Number: 261762-84-9
• EC Number: 000-000-0
• MDL Number: MFCD01631372
• PubChem SID: 160970434
• PubChem CID: 2773674

CALCULATED PROPERTIES

• Acid pKa: 14.315326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.466064
• LogD (pH = 7.4): 2.466064
• Log P: 2.466064
• Molar Refractivity: 42.9363 cm^3
• Polarizability: 16.150333 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C; 68-70°C

Safety Information

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