5-chloro-4-methyl-2-nitroaniline

• ChemBase ID: 70607
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: Nc1c(cc(c(c1)Cl)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(cc1N)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-4-2-7(10(11)12)6(9)3-5(4)8/h2-3H,9H2,1H3
• InChIKey: BBWHBSDZHSQECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methyl-2-nitroaniline
• IUPAC Traditional name: 5-chloro-4-methyl-2-nitroaniline
• Synonyms: 5-Chloro-4-methyl-2-nitroaniline; 5-Chloro-2-nitro-p-toluidine; 5-Chloro-4-methyl-2-nitroaniline; 5-氯-4-甲基-2-硝基苯胺

Database IDs

• CAS Number: 7149-80-6
• MDL Number: MFCD00034066
• PubChem SID: 162036322
• PubChem CID: 251681

CALCULATED PROPERTIES

• Acid pKa: 15.155413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8517687
• LogD (pH = 7.4): 2.8517702
• Log P: 2.8517702
• Molar Refractivity: 46.9249 cm^3
• Polarizability: 17.061758 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 97%