1-(azidomethyl)-2-bromobenzene

• ChemBase ID: 277518
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: [N+](=[N-])=NCc1c(Br)cccc1
• Canonical SMILES: [N-]=[N+]=NCc1ccccc1Br
• InChI: InChI=1S/C7H6BrN3/c8-7-4-2-1-3-6(7)5-10-11-9/h1-4H,5H2
• InChIKey: UQTIJSCAOJIGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azidomethyl)-2-bromobenzene
• IUPAC Traditional name: 1-(azidomethyl)-2-bromobenzene
• Synonyms: 1-(azidomethyl)-2-bromobenzene

Database IDs

• MDL Number: MFCD11637159
• PubChem SID: 164333428
• PubChem CID: 14612056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6809475
• LogD (pH = 7.4): 2.6809475
• Log P: 2.7949932
• Molar Refractivity: 46.7892 cm^3
• Polarizability: 17.293222 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.127

Product Information

• Purity: 95%