2-chloro-4-methyl-6-nitroaniline

• ChemBase ID: 91208
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: Nc1c(cc(cc1[N+](=O)[O-])C)Cl
• Canonical SMILES: Cc1cc(Cl)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H7ClN2O2/c1-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,9H2,1H3
• InChIKey: UGXUJYWOKLTNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-6-nitroaniline
• IUPAC Traditional name: 2-chloro-4-methyl-6-nitroaniline
• Synonyms: 2-Chloro-4-methyl-6-nitroaniline 95%

Database IDs

• CAS Number: 5465-33-8
• MDL Number: MFCD08059084
• PubChem SID: 162077912
• PubChem CID: 79595

CALCULATED PROPERTIES

• Acid pKa: 14.593269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8517702
• LogD (pH = 7.4): 2.8517702
• Log P: 2.8517702
• Molar Refractivity: 47.9291 cm^3
• Polarizability: 17.062956 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C