(3-chloro-5-fluorophenyl)methanol

• ChemBase ID: 100185
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: Fc1cc(cc(c1)Cl)CO
• Canonical SMILES: OCc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C7H6ClFO/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
• InChIKey: VJTJBAMDTCIMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-fluorophenyl)methanol
• IUPAC Traditional name: (3-chloro-5-fluorophenyl)methanol
• Synonyms: 3-Chloro-5-fluorobenzyl alcohol; 3-Chloro-5-fluorobenzyl alcohol; 3-氯-5-氟苄醇

Database IDs

• CAS Number: 79944-64-2
• MDL Number: MFCD03788554
• PubChem SID: 162087767
• PubChem CID: 2734835

CALCULATED PROPERTIES

• Acid pKa: 14.733432
• 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: 14.400081 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5310

Safety Information

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

Product Information

• Purity: 98+%