5-chloro-4-fluoro-2-nitrophenol

• ChemBase ID: 69223
• Molecular Formular: C6H3ClFNO3
• Molecular Mass: 191.5443232
• Monoisotopic Mass: 190.97854886
• SMILES: c1(c(cc(c(c1)Cl)F)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1O)Cl
• InChI: InChI=1S/C6H3ClFNO3/c7-3-1-6(10)5(9(11)12)2-4(3)8/h1-2,10H
• InChIKey: QQVVAVSPGWOFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-fluoro-2-nitrophenol
• IUPAC Traditional name: 5-chloro-4-fluoro-2-nitrophenol
• Synonyms: 5-Chloro-4-fluoro-2-nitrophenol

Database IDs

• CAS Number: 65001-79-8
• MDL Number: MFCD18072578
• PubChem SID: 162034951
• PubChem CID: 22503692

CALCULATED PROPERTIES

• Acid pKa: 5.7149606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.152193
• LogD (pH = 7.4): 0.82628363
• Log P: 2.3564112
• Molar Refractivity: 39.3806 cm^3
• Polarizability: 14.718102 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%