2-chloro-6-nitrophenol

• ChemBase ID: 237243
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: [N+](=O)(c1c(c(Cl)ccc1)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1O)Cl
• InChI: InChI=1S/C6H4ClNO3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H
• InChIKey: ICCYFVWQNFMENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitrophenol
• IUPAC Traditional name: 6-chloro-2-nitrophenol
• Synonyms: 2-chloro-6-nitrophenol; 2-Chloro-6-nitrophenol; 2-氯-6-硝基苯酚

Database IDs

• CAS Number: 603-86-1
• EC Number: 210-061-7
• MDL Number: MFCD00024233
• PubChem SID: 164293153
• PubChem CID: 11784

CALCULATED PROPERTIES

• Acid pKa: 5.265989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7877258
• LogD (pH = 7.4): 0.45803818
• Log P: 2.2137094
• Molar Refractivity: 39.1642 cm^3
• Polarizability: 14.844625 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C
• Hydrophobicity(logP): 2.341

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%