(3,6-dichloro-2-fluorophenyl)methanol

• ChemBase ID: 296819
• Molecular Formular: C7H5Cl2FO
• Molecular Mass: 195.0184032
• Monoisotopic Mass: 193.97014836
• SMILES: c1cc(c(c(c1Cl)CO)F)Cl
• Canonical SMILES: OCc1c(Cl)ccc(c1F)Cl
• InChI: InChI=1S/C7H5Cl2FO/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2,11H,3H2
• InChIKey: VGTKYVUXLJVEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,6-dichloro-2-fluorophenyl)methanol
• IUPAC Traditional name: (3,6-dichloro-2-fluorophenyl)methanol
• Synonyms: 3,6-Dichloro-2-fluorobenzyl alcohol; 3,6-二氯-2-氟苯甲醇, JRD

Database IDs

• MDL Number: MFCD09025388
• PubChem SID: 180682350
• PubChem CID: 46737554

CALCULATED PROPERTIES

• Acid pKa: 14.151134
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5566874
• LogD (pH = 7.4): 2.5566874
• Log P: 2.5566874
• Molar Refractivity: 42.6999 cm^3
• Polarizability: 16.39475 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%