2,4-dichloro-5-nitroaniline

• ChemBase ID: 53729
• Molecular Formular: C6H4Cl2N2O2
• Molecular Mass: 207.01416
• Monoisotopic Mass: 205.96498274
• SMILES: c1([N+](=O)[O-])cc(c(cc1Cl)Cl)N
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(cc1Cl)Cl
• InChI: InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(10(11)12)2-5(3)9/h1-2H,9H2
• InChIKey: ZYBHVQKBRBVBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-nitroaniline
• IUPAC Traditional name: 2,4-dichloro-5-nitroaniline
• Synonyms: 2,4-Dichloro-5-nitroaniline

Database IDs

• CAS Number: 34033-44-8
• MDL Number: MFCD00100120
• PubChem SID: 162058492
• PubChem CID: 609826

CALCULATED PROPERTIES

• Acid pKa: 18.863722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2923894
• LogD (pH = 7.4): 2.2923934
• Log P: 2.2923934
• Molar Refractivity: 47.6927 cm^3
• Polarizability: 17.313652 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%