2-chloro-3-nitrophenol

• ChemBase ID: 67147
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: c1(c(c(ccc1)[N+](=O)[O-])Cl)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Cl)O
• InChI: InChI=1S/C6H4ClNO3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H
• InChIKey: QBGLHYQUZJDZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitrophenol
• IUPAC Traditional name: 2-chloro-3-nitrophenol
• Synonyms: 2-Chloro-3-nitrophenol

Database IDs

• CAS Number: 603-84-9
• MDL Number: MFCD11035882
• PubChem SID: 162032883
• PubChem CID: 3013917

CALCULATED PROPERTIES

• Acid pKa: 6.6411266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.183677
• LogD (pH = 7.4): 1.4057307
• Log P: 2.2137094
• Molar Refractivity: 39.1642 cm^3
• Polarizability: 14.8695 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+%