3-chloro-2-nitrophenol

• ChemBase ID: 289979
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: Oc1cccc(Cl)c1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(O)cccc1Cl
• InChI: InChI=1S/C6H4ClNO3/c7-4-2-1-3-5(9)6(4)8(10)11/h1-3,9H
• InChIKey: DFMDAJMTLJGKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17802-02-7
• PubChem SID: 180675510
• PubChem CID: 13622170

CALCULATED PROPERTIES

• Acid pKa: 6.042998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1054966
• LogD (pH = 7.4): 0.92234194
• Log P: 2.2137094
• Molar Refractivity: 39.1642 cm^3
• Polarizability: 14.857064 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%