4-chloro-5-fluoro-2-nitrophenol

• ChemBase ID: 93842
• Molecular Formular: C6H3ClFNO3
• Molecular Mass: 191.5443232
• Monoisotopic Mass: 190.97854886
• SMILES: Oc1c(cc(c(c1)F)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1O)F
• InChI: InChI=1S/C6H3ClFNO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H
• InChIKey: MCCVRPMINWUWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 345-25-5
• MDL Number: MFCD11840294
• PubChem SID: 162080505
• PubChem CID: 22503742

CALCULATED PROPERTIES

• Acid pKa: 5.066408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7987889
• LogD (pH = 7.4): 0.5345882
• Log P: 2.3564112
• Molar Refractivity: 40.3848 cm^3
• Polarizability: 14.70995 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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