1-azido-4-bromo-2-chlorobenzene

• ChemBase ID: 274884
• Molecular Formular: C6H3BrClN3
• Molecular Mass: 232.46512
• Monoisotopic Mass: 230.91988679
• SMILES: [N+](=[N-])=Nc1c(cc(cc1)Br)Cl
• Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1Cl)Br
• InChI: InChI=1S/C6H3BrClN3/c7-4-1-2-6(10-11-9)5(8)3-4/h1-3H
• InChIKey: FRWVNWRMWLQQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-4-bromo-2-chlorobenzene
• IUPAC Traditional name: 1-azido-4-bromo-2-chlorobenzene
• Synonyms: 1-azido-4-bromo-2-chlorobenzene

Database IDs

• MDL Number: MFCD11644709
• PubChem SID: 164330794
• PubChem CID: 43347492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.652367
• LogD (pH = 7.4): 3.652367
• Log P: 3.7664127
• Molar Refractivity: 48.7732 cm^3
• Polarizability: 17.482063 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 4.463

Product Information

• Purity: 95%