5-chloro-2-nitrophenol

• ChemBase ID: 50816
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: [N+](=O)(c1c(cc(cc1)Cl)O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H4ClNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
• InChIKey: MZDBQSFPAMTTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-nitrophenol
• IUPAC Traditional name: 5-chloro-2-nitrophenol
• Synonyms: 5-chloro-2-nitrobenzenol; 5-Chloro-2-nitrophenol; 4-Chloro-2-hydroxynitrobenzene; 5-Chloro-2-nitrophenol 95+%

Database IDs

• CAS Number: 611-07-4
• MDL Number: MFCD09260849
• PubChem SID: 162055579
• PubChem CID: 11900

CALCULATED PROPERTIES

• Acid pKa: 5.8873925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.066257
• LogD (pH = 7.4): 0.80668515
• Log P: 2.2137094
• Molar Refractivity: 39.1642 cm^3
• Polarizability: 14.830451 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.671

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%