2-chloro-4-fluoro-6-nitrophenol

• ChemBase ID: 93841
• Molecular Formular: C6H3ClFNO3
• Molecular Mass: 191.5443232
• Monoisotopic Mass: 190.97854886
• SMILES: Oc1c(cc(cc1[N+](=O)[O-])F)Cl
• Canonical SMILES: Fc1cc(Cl)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3ClFNO3/c7-4-1-3(8)2-5(6(4)10)9(11)12/h1-2,10H
• InChIKey: PLBDUVIWPGCVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-6-nitrophenol
• IUPAC Traditional name: 2-chloro-4-fluoro-6-nitrophenol
• Synonyms: 3-Chloro-5-fluoro-2-hydroxynitrobenzene; 2-Chloro-4-fluoro-6-nitrophenol

Database IDs

• CAS Number: 58348-98-4
• PubChem SID: 162080504
• PubChem CID: 3727886

CALCULATED PROPERTIES

• Acid pKa: 4.775498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5807574
• LogD (pH = 7.4): 0.4704069
• Log P: 2.3564112
• Molar Refractivity: 40.3848 cm^3
• Polarizability: 14.712232 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold