2-chloro-5-nitrophenol

• ChemBase ID: 67484
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])Cl)O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)O)Cl
• InChI: InChI=1S/C6H4ClNO3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H
• InChIKey: BUMGQSCPTLELLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitrophenol
• IUPAC Traditional name: 2-chloro-5-nitrophenol
• Synonyms: 2-Chloro-5-nitro-phenol; NSC 212119; 2-Chloro-5-nitrophenol; 4-Chloro-3-hydroxynitrobenzene

Database IDs

• CAS Number: 619-10-3
• MDL Number: MFCD01571825
• PubChem SID: 162033219
• PubChem CID: 69264

CALCULATED PROPERTIES

• Acid pKa: 6.438383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.166778
• LogD (pH = 7.4): 1.240588
• Log P: 2.2137094
• Molar Refractivity: 39.1642 cm^3
• Polarizability: 14.84304 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Light Brown Crystalline Solid
• Melting Point: 112-119°C; 118-119°C
• Hydrophobicity(logP): 2.241

Safety Information

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

Product Information

• Purity: 95%; 95+%