3-chloro-2-methyl-4-nitroaniline

• ChemBase ID: 52971
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(c(ccc(c1Cl)[N+](=O)[O-])N)C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Cl)C)N
• InChI: InChI=1S/C7H7ClN2O2/c1-4-5(9)2-3-6(7(4)8)10(11)12/h2-3H,9H2,1H3
• InChIKey: AKXKBXITZBLAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methyl-4-nitroaniline
• IUPAC Traditional name: 3-chloro-2-methyl-4-nitroaniline
• Synonyms: 2-Amino-6-chloro-5-nitrotoluene; 3-Chloro-2-methyl-4-nitroaniline

Database IDs

• CAS Number: 64863-10-1
• MDL Number: MFCD09026958
• PubChem SID: 162057734
• PubChem CID: 12953019

CALCULATED PROPERTIES

• Acid pKa: 19.681486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2017603
• LogD (pH = 7.4): 2.20177
• Log P: 2.20177
• Molar Refractivity: 46.9249 cm^3
• Polarizability: 17.087265 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%