1-azido-4-bromobenzene

• ChemBase ID: 253544
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: [N+](=[N-])=Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)N=[N+]=[N-]
• InChI: InChI=1S/C6H4BrN3/c7-5-1-3-6(4-2-5)9-10-8/h1-4H
• InChIKey: WHSJSMSBFMDFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-4-bromobenzene
• IUPAC Traditional name: 1-azido-4-bromobenzene
• Synonyms: 1-azido-4-bromobenzene

Database IDs

• MDL Number: MFCD09281823
• PubChem SID: 164309454
• PubChem CID: 75005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0483224
• LogD (pH = 7.4): 3.0483224
• Log P: 3.162368
• Molar Refractivity: 43.9684 cm^3
• Polarizability: 15.471693 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.672

Product Information

• Purity: 95%