3-bromo-5-chloroaniline

• ChemBase ID: 52996
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: c1(cc(cc(c1)N)Br)Cl
• Canonical SMILES: Nc1cc(Cl)cc(c1)Br
• InChI: InChI=1S/C6H5BrClN/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
• InChIKey: YYBRLVWWPRAQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloroaniline
• IUPAC Traditional name: 3-bromo-5-chloroaniline
• Synonyms: 3-Bromo-5-chloroaniline; 3-Bromo-5-chlorophenylamine; 4-Bromo-2-chloroaniline

Database IDs

• CAS Number: 96558-78-0; 38762-41-3
• MDL Number: MFCD06797804; MFCD00007660
• PubChem SID: 162057759
• PubChem CID: 3084709

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5163915
• LogD (pH = 7.4): 2.517108
• Log P: 2.5171173
• Molar Refractivity: 43.186 cm^3
• Polarizability: 16.242271 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%