2-bromo-5-chloroaniline

• ChemBase ID: 68949
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: Nc1c(ccc(c1)Cl)Br
• Canonical SMILES: Clc1ccc(c(c1)N)Br
• InChI: InChI=1S/C6H5BrClN/c7-5-2-1-4(8)3-6(5)9/h1-3H,9H2
• InChIKey: NLEZSQHAFMZAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chloroaniline
• IUPAC Traditional name: 2-bromo-5-chloroaniline
• Synonyms: 2-Bromo-5-chloroaniline 97%; 2-Bromo-5-chloroaniline

Database IDs

• CAS Number: 823-57-4
• MDL Number: MFCD00672942
• PubChem SID: 162034679
• PubChem CID: 11310276

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5168254
• LogD (pH = 7.4): 2.5171134
• Log P: 2.5171173
• Molar Refractivity: 43.186 cm^3
• Polarizability: 16.24483 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.919

Safety Information

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

Product Information

• Purity: 95%; 95+%