1-azido-4-bromo-2-methylbenzene

• ChemBase ID: 247214
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: [N+](=[N-])=Nc1c(cc(cc1)Br)C
• Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1C)Br
• InChI: InChI=1S/C7H6BrN3/c1-5-4-6(8)2-3-7(5)10-11-9/h2-4H,1H3
• InChIKey: UVSZVKGRZLEDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303124
• PubChem CID: 71683176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5617437
• LogD (pH = 7.4): 3.5617437
• Log P: 3.6757894
• Molar Refractivity: 49.0096 cm^3
• Polarizability: 17.204424 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.171

Product Information

• Purity: 95%