2-chloro-6-methyl-4-nitroaniline

• ChemBase ID: 42672
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(cc(c(c(c1)C)N)Cl)[N+](=O)[O-]
• Canonical SMILES: Cc1cc(cc(c1N)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H7ClN2O2/c1-4-2-5(10(11)12)3-6(8)7(4)9/h2-3H,9H2,1H3
• InChIKey: HVPVUAIKGOKEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69951-02-6
• MDL Number: MFCD01313703
• PubChem SID: 162047435
• PubChem CID: 2733460

CALCULATED PROPERTIES

• Acid pKa: 17.074537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2017684
• LogD (pH = 7.4): 2.20177
• Log P: 2.20177
• Molar Refractivity: 46.9249 cm^3
• Polarizability: 17.061796 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165-167°C; 170-176°C; 174-176°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; 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%; 98%