2-bromo-4-chloro-6-nitroaniline

• ChemBase ID: 66577
• Molecular Formular: C6H4BrClN2O2
• Molecular Mass: 251.46516
• Monoisotopic Mass: 249.91446706
• SMILES: Nc1c(cc(cc1[N+](=O)[O-])Cl)Br
• Canonical SMILES: Clc1cc(Br)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4BrClN2O2/c7-4-1-3(8)2-5(6(4)9)10(11)12/h1-2H,9H2
• InChIKey: NPCIWMOFULRTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloro-6-nitroaniline
• IUPAC Traditional name: 2-bromo-4-chloro-6-nitroaniline
• Synonyms: 2-Bromo-4-chloro-6-nitroaniline; 2-Bromo-4-chloro-6-nitrophenylamine

Database IDs

• CAS Number: 827-25-8; 927-25-8
• MDL Number: MFCD08275709
• PubChem SID: 162032314
• PubChem CID: 11064884

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.1071012
• Log P: 3.1071014
• Molar Refractivity: 49.5065 cm^3
• Polarizability: 18.37238 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.743524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1071014

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%