5-chloro-2-fluorophenol

• ChemBase ID: 67331
• Molecular Formular: C6H4ClFO
• Molecular Mass: 146.5467632
• Monoisotopic Mass: 145.99347065
• SMILES: c1(c(ccc(c1)Cl)F)O
• Canonical SMILES: Clc1ccc(c(c1)O)F
• InChI: InChI=1S/C6H4ClFO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
• InChIKey: OYEGPBZYKCARCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-fluorophenol
• IUPAC Traditional name: 5-chloro-2-fluorophenol
• Synonyms: 5-Chloro-2-fluorophenol

Database IDs

• CAS Number: 186589-76-4
• MDL Number: MFCD04116357
• PubChem SID: 162033067
• PubChem CID: 22482821

CALCULATED PROPERTIES

• Acid pKa: 7.693289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4136753
• LogD (pH = 7.4): 2.2395084
• Log P: 2.4164271
• Molar Refractivity: 33.0601 cm^3
• Polarizability: 12.573908 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.532

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%