1-(azidomethyl)-2-methylbenzene

• ChemBase ID: 58737
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(CN=[N+]=[N-])c(cccc1)C
• Canonical SMILES: [N-]=[N+]=NCc1ccccc1C
• InChI: InChI=1S/C8H9N3/c1-7-4-2-3-5-8(7)6-10-11-9/h2-5H,6H2,1H3
• InChIKey: TWZXVFYNRLIXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azidomethyl)-2-methylbenzene
• IUPAC Traditional name: 1-(azidomethyl)-2-methylbenzene
• Synonyms: 1-(Azidomethyl)-2-methylbenzene; α-Azido-o-xylene solution; o-Methylbenzyl azide solution; 1-(Azidomethyl)-2-methylbenzene solution

Database IDs

• CAS Number: 126799-83-5
• MDL Number: MFCD11637152
• Beilstein Number: 4860454
• PubChem SID: 162063500
• PubChem CID: 11040842

CALCULATED PROPERTIES

• Acid pKa: 4.6723228
• 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: 16.183868 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.713

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); 95%
• Concentration: ~0.5 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C8H9N3