2-chloro-4-fluoro-5-nitrophenol

• ChemBase ID: 40032
• Molecular Formular: C6H3ClFNO3
• Molecular Mass: 191.5443232
• Monoisotopic Mass: 190.97854886
• SMILES: c1(c(cc(c(c1)O)Cl)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(O)c(cc1F)Cl
• InChI: InChI=1S/C6H3ClFNO3/c7-3-1-4(8)5(9(11)12)2-6(3)10/h1-2,10H
• InChIKey: NAWVMCKMQMJQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84478-75-1
• MDL Number: MFCD02670258
• PubChem SID: 162044795
• PubChem CID: 158655

CALCULATED PROPERTIES

• Acid pKa: 6.3329296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2974212
• LogD (pH = 7.4): 1.2946872
• Log P: 2.3564112
• Molar Refractivity: 39.3806 cm^3
• Polarizability: 14.710783 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 108 °C; 105-108°C

Safety Information

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

Product Information

• Purity: >95%; 95+%