(2-chloro-3,6-difluorophenyl)methanol

• ChemBase ID: 7285
• Molecular Formular: C7H5ClF2O
• Molecular Mass: 178.5638064
• Monoisotopic Mass: 177.9996989
• SMILES: c1cc(c(c(c1F)CO)Cl)F
• Canonical SMILES: OCc1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C7H5ClF2O/c8-7-4(3-11)5(9)1-2-6(7)10/h1-2,11H,3H2
• InChIKey: SWOINHLBPZMVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-3,6-difluorophenyl)methanol
• IUPAC Traditional name: (2-chloro-3,6-difluorophenyl)methanol
• Synonyms: 2-Chloro-3,6-difluorobenzyl alcohol; 2-Chloro-3,6-difluorobenzyl alcohol; 2-氯-3,6-二氟苯甲醇

Database IDs

• CAS Number: 261762-44-1
• MDL Number: MFCD01631445
• PubChem SID: 160970592
• PubChem CID: 2773541

CALCULATED PROPERTIES

• Acid pKa: 14.091453
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0953445
• LogD (pH = 7.4): 2.0953445
• Log P: 2.0953445
• Molar Refractivity: 38.1115 cm^3
• Polarizability: 14.265929 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-49°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+%