3-chloro-4-nitrophenol

• ChemBase ID: 180381
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: c1(cc(c(cc1)[N+](=O)[O-])Cl)O
• Canonical SMILES: Oc1ccc(c(c1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H4ClNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H
• InChIKey: DKTRZBWXGOPYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-nitrophenol
• IUPAC Traditional name: 3-chloro-4-nitrophenol
• Synonyms: 3-chloro-4-nitrophenol

Database IDs

• MDL Number: MFCD00466090
• PubChem SID: 164236291
• PubChem CID: 10283

CALCULATED PROPERTIES

• Acid pKa: 6.4306602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1659281
• LogD (pH = 7.4): 1.2302487
• Log P: 2.2137094
• Molar Refractivity: 40.1684 cm^3
• Polarizability: 14.854502 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.521

Product Information

• Purity: 95%