5-bromo-2-chloroaniline

• ChemBase ID: 18102
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: Nc1c(ccc(c1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C6H5BrClN/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
• InChIKey: UGOLEPGQWYPIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloroaniline
• IUPAC Traditional name: 5-bromo-2-chloroaniline
• Synonyms: 5-Bromo-2-chloroaniline; 2-Chloro-5-bromoaniline; 5-bromo-2-chlorophenylamine

Database IDs

• CAS Number: 60811-17-8
• MDL Number: MFCD06796283
• PubChem SID: 160981409
• PubChem CID: 3830731

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5169654
• LogD (pH = 7.4): 2.5171154
• Log P: 2.5171173
• Molar Refractivity: 43.186 cm^3
• Polarizability: 16.242746 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-49°C
• Hydrophobicity(logP): 2.797

Safety Information

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

Product Information

• Purity: 95%; 98%