2-chloro-3-nitroaniline

• ChemBase ID: 294246
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: Nc1cccc([N+](=O)[O-])c1Cl
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Cl)N
• InChI: InChI=1S/C6H5ClN2O2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H,8H2
• InChIKey: CMYQDOILKQVRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitroaniline
• IUPAC Traditional name: 2-chloro-3-nitroaniline
• Synonyms: 2-Chloro-3-nitroaniline

Database IDs

• CAS Number: 3970-41-0
• PubChem SID: 180679777
• PubChem CID: 14220016

CALCULATED PROPERTIES

• Acid pKa: 18.41955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6883422
• LogD (pH = 7.4): 1.6883487
• Log P: 1.6883488
• Molar Refractivity: 41.8837 cm^3
• Polarizability: 15.344339 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%