(3-chloro-4-fluorophenyl)methanol

• ChemBase ID: 7458
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: c1c(c(cc(c1)CO)Cl)F
• Canonical SMILES: OCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H6ClFO/c8-6-3-5(4-10)1-2-7(6)9/h1-3,10H,4H2
• InChIKey: KRQHBUXUXOPOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-fluorophenyl)methanol
• IUPAC Traditional name: (3-chloro-4-fluorophenyl)methanol
• Synonyms: 3-Chloro-4-fluorobenzyl alcohol; (3-Chloro-4-fluorophenyl)Methanol; 3-Chloro-4-fluorobenzyl alcohol; 3-氯-4-氟苯甲醇

Database IDs

• CAS Number: 161446-90-8
• MDL Number: MFCD01631550
• PubChem SID: 160970765
• PubChem CID: 2773607

CALCULATED PROPERTIES

• Acid pKa: 14.865362
• 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: 14.421957 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5355

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%