1-(azidomethyl)-4-methylbenzene

• ChemBase ID: 58738
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(CN=[N+]=[N-])ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN=[N+]=[N-]
• InChI: InChI=1S/C8H9N3/c1-7-2-4-8(5-3-7)6-10-11-9/h2-5H,6H2,1H3
• InChIKey: NBXGSUCKCKGTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azidomethyl)-4-methylbenzene
• IUPAC Traditional name: 1-(azidomethyl)-4-methylbenzene
• Synonyms: 1-(Azidomethyl)-4-methylbenzene

Database IDs

• CAS Number: 17271-89-5
• MDL Number: MFCD11637154
• PubChem SID: 162063501
• PubChem CID: 12621765

CALCULATED PROPERTIES

• Acid pKa: 4.672366
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4256163
• LogD (pH = 7.4): 2.4256163
• Log P: 2.539662
• Molar Refractivity: 44.2076 cm^3
• Polarizability: 16.183603 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.763

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%