2-chloro-6-methyl-3-nitrophenol

• ChemBase ID: 68765
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(c(ccc(c1Cl)[N+](=O)[O-])C)O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Cl)O)C
• InChI: InChI=1S/C7H6ClNO3/c1-4-2-3-5(9(11)12)6(8)7(4)10/h2-3,10H,1H3
• InChIKey: FYPOFAFXSGYVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-3-nitrophenol
• IUPAC Traditional name: 2-chloro-6-methyl-3-nitrophenol
• Synonyms: 2-Methyl-5-nitro-6-chlorophenol; 6-Chloro-5-nitro-2-methylphenol

Database IDs

• CAS Number: 391813-20-5; 39183-20-5
• MDL Number: MFCD03425888
• PubChem SID: 162034495
• PubChem CID: 20037212

CALCULATED PROPERTIES

• Acid pKa: 7.078359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7159038
• LogD (pH = 7.4): 2.2433033
• Log P: 2.7271307
• Molar Refractivity: 44.2054 cm^3
• Polarizability: 16.611504 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%