2-bromo-3-chloroaniline

• ChemBase ID: 69960
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: Nc1c(c(ccc1)Cl)Br
• Canonical SMILES: Brc1c(N)cccc1Cl
• InChI: InChI=1S/C6H5BrClN/c7-6-4(8)2-1-3-5(6)9/h1-3H,9H2
• InChIKey: JHHMLFBYFNAPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-chloroaniline
• IUPAC Traditional name: 2-bromo-3-chloroaniline
• Synonyms: 2-Bromo-3-chloroaniline; Benzenamine, 2-bromo-3-chloro

Database IDs

• CAS Number: 96558-73-5
• MDL Number: MFCD10699543
• PubChem SID: 162035685
• PubChem CID: 11843442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5167994
• LogD (pH = 7.4): 2.5171132
• Log P: 2.5171173
• Molar Refractivity: 43.186 cm^3
• Polarizability: 16.260513 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%