2-chloro-3-fluorophenol

• ChemBase ID: 68164
• Molecular Formular: C6H4ClFO
• Molecular Mass: 146.5467632
• Monoisotopic Mass: 145.99347065
• SMILES: c1(c(c(ccc1)F)Cl)O
• Canonical SMILES: Clc1c(O)cccc1F
• InChI: InChI=1S/C6H4ClFO/c7-6-4(8)2-1-3-5(6)9/h1-3,9H
• InChIKey: YIENEZQWQPFHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluorophenol
• IUPAC Traditional name: 2-chloro-3-fluorophenol
• Synonyms: 2-Chloro-3-fluorophenol

Database IDs

• CAS Number: 863870-86-4
• MDL Number: MFCD08166413
• PubChem SID: 162033896
• PubChem CID: 11205840

CALCULATED PROPERTIES

• Acid pKa: 7.1787577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4074888
• LogD (pH = 7.4): 1.9961623
• Log P: 2.4164271
• Molar Refractivity: 33.0601 cm^3
• Polarizability: 12.616817 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%