3-chloro-2-methyl-6-nitroaniline

• ChemBase ID: 294196
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: Nc1c([N+](=O)[O-])ccc(Cl)c1C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1N)C)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
• InChIKey: ZFPIXTGBHCYNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methyl-6-nitroaniline
• IUPAC Traditional name: 3-chloro-2-methyl-6-nitroaniline
• Synonyms: 3-Chloro-2-methyl-6-nitroaniline

Database IDs

• CAS Number: 51123-59-2
• PubChem SID: 180679727
• PubChem CID: 12953020

CALCULATED PROPERTIES

• Acid pKa: 14.488698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8517697
• LogD (pH = 7.4): 2.8517702
• Log P: 2.8517702
• Molar Refractivity: 46.9249 cm^3
• Polarizability: 17.06217 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%