4-bromo-2,3-dichloroaniline

• ChemBase ID: 56105
• Molecular Formular: C6H4BrCl2N
• Molecular Mass: 240.91266
• Monoisotopic Mass: 238.89041649
• SMILES: c1c(c(c(c(c1)Br)Cl)Cl)N
• Canonical SMILES: Nc1ccc(c(c1Cl)Cl)Br
• InChI: InChI=1S/C6H4BrCl2N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
• InChIKey: KSXHNASRSXNUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dichloroaniline
• IUPAC Traditional name: 4-bromo-2,3-dichloroaniline
• Synonyms: (4-Bromo-2,3-dichlorophenyl)amine; 4-bromo-2,3-dichloroaniline

Database IDs

• CAS Number: 56978-48-4
• MDL Number: MFCD01764744
• PubChem SID: 162060868
• PubChem CID: 2797683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.121082
• LogD (pH = 7.4): 3.1211607
• Log P: 3.121162
• Molar Refractivity: 47.9908 cm^3
• Polarizability: 18.277311 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-78°C

Safety Information

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

Product Information

• Purity: 90%