2-chloro-6-methyl-4-nitrophenol

• ChemBase ID: 78918
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: [N+](=O)(c1cc(c(c(c1)Cl)O)C)[O-]
• Canonical SMILES: Cc1cc(cc(c1O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c1-4-2-5(9(11)12)3-6(8)7(4)10/h2-3,10H,1H3
• InChIKey: KORZLRSUPBWADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-4-nitrophenol
• IUPAC Traditional name: 2-chloro-6-methyl-4-nitrophenol
• Synonyms: 2-Chloro-6-methyl-4-nitrophenol

Database IDs

• MDL Number: MFCD00047740
• PubChem SID: 162043681
• PubChem CID: 262703

CALCULATED PROPERTIES

• Acid pKa: 5.9559703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5980308
• LogD (pH = 7.4): 1.355596
• Log P: 2.7271307
• Molar Refractivity: 45.2096 cm^3
• Polarizability: 16.583725 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant