4-chloro-N-methyl-2-nitroaniline

• ChemBase ID: 92723
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: N(c1c(cc(cc1)Cl)[N+](=O)[O-])C
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3
• InChIKey: LUTBHMSHJATKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methyl-2-nitroaniline
• IUPAC Traditional name: 4-chloro-N-methyl-2-nitroaniline
• Synonyms: N-Methyl 4-chloro-2-nitroaniline; 4-chloro-N-methyl-2-nitroaniline

Database IDs

• CAS Number: 15950-17-1
• MDL Number: MFCD00461746
• PubChem SID: 162079421
• PubChem CID: 2736836

CALCULATED PROPERTIES

• Acid pKa: 13.91844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6400523
• LogD (pH = 7.4): 2.6400528
• Log P: 2.6400528
• Molar Refractivity: 47.3771 cm^3
• Polarizability: 17.120394 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 3.001

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%; 95+%