4-chloro-2-methyl-5-nitroaniline

• ChemBase ID: 275526
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1([N+](=O)[O-])cc(c(cc1Cl)C)N
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(cc1Cl)C
• InChI: InChI=1S/C7H7ClN2O2/c1-4-2-5(8)7(10(11)12)3-6(4)9/h2-3H,9H2,1H3
• InChIKey: WUSAYXHDBDAHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-5-nitroaniline
• IUPAC Traditional name: 4-chloro-2-methyl-5-nitroaniline
• Synonyms: 4-chloro-2-methyl-5-nitroaniline

Database IDs

• MDL Number: MFCD00007843
• PubChem SID: 164331436
• PubChem CID: 292965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2017066
• LogD (pH = 7.4): 2.2017694
• Log P: 2.20177
• Molar Refractivity: 47.9291 cm^3
• Polarizability: 17.077929 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.368

Product Information

• Purity: 95%