4-chloro-2-methyl-6-nitroaniline

• ChemBase ID: 33206
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(cc(cc(c1N)C)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(C)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H7ClN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
• InChIKey: QDSCDFKGUAONPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-nitroaniline
• IUPAC Traditional name: 4-chloro-2-methyl-6-nitroaniline
• Synonyms: 2-Amino-5-chloro-3-nitrotoluene; 2-Amino-5-chloro-3-methylnitrobenzene; 4-Chloro-2-methyl-6-nitroaniline; 4-Chloro-6-nitro-o-toluidine; 4-Chloro-2-methyl-6-nitroaniline; 4-氯-2-甲基-6-硝基苯胺

Database IDs

• CAS Number: 62790-50-5
• MDL Number: MFCD01320687
• PubChem SID: 160996513
• PubChem CID: 182355

CALCULATED PROPERTIES

• Acid pKa: 14.872303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8517697
• LogD (pH = 7.4): 2.8517702
• Log P: 2.8517702
• Molar Refractivity: 46.9249 cm^3
• Polarizability: 17.049599 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C; 121-123°C; 129 - 131°C
• Hydrophobicity(logP): 3.058

Safety Information

• Storage Warning: Harmful/Irritant; 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%; 98%