(2-chloro-4-fluorophenyl)methanol

• ChemBase ID: 7457
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: c1c(cc(c(c1)CO)Cl)F
• Canonical SMILES: OCc1ccc(cc1Cl)F
• InChI: InChI=1S/C7H6ClFO/c8-7-3-6(9)2-1-5(7)4-10/h1-3,10H,4H2
• InChIKey: ZUHMDLLAHZUDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-fluorophenyl)methanol
• IUPAC Traditional name: (2-chloro-4-fluorophenyl)methanol
• Synonyms: 2-Chloro-4-fluorobenzyl alcohol; 2-Chloro-4-fluorobenzyl alcohol 97%; 2-Chloro-4-fluorobenzyl alcohol; 2-氯-4-氟苯甲醇

Database IDs

• CAS Number: 208186-84-9
• MDL Number: MFCD00236024
• PubChem SID: 160970764
• PubChem CID: 4982711

CALCULATED PROPERTIES

• Acid pKa: 14.684787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9526427
• LogD (pH = 7.4): 1.9526427
• Log P: 1.9526427
• Molar Refractivity: 37.8951 cm^3
• Polarizability: 14.404986 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46°C; 44-46°C
• Flash Point: >110°C(230°F)

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: P280G-P305+P351+P338

Product Information

• Purity: 98+%