3-chloro-4-nitroaniline

• ChemBase ID: 83590
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: Nc1cc(c(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H5ClN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
• InChIKey: LDSIOPGMLLPSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-nitroaniline
• IUPAC Traditional name: 3-chloro-4-nitroaniline
• Synonyms: 4-Amino-2-chloronitrobenzene; 3-Chloro-4-nitroaniline; 3-Chloro-4-nitroaniline; 3-氯-4-硝基苯胺

Database IDs

• CAS Number: 825-41-2
• MDL Number: MFCD00085922
• PubChem SID: 162070707
• PubChem CID: 69996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6883398
• LogD (pH = 7.4): 1.6883487
• Log P: 1.6883488
• Molar Refractivity: 41.8837 cm^3
• Polarizability: 15.341019 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.482012

PROPERTIES

Physical Property

• Melting Point: 157-161°C; 157-161°C; 158 - 160°C
• Hydrophobicity(logP): 1.919

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 95+%; 97%