1-azido-3-methylbenzene

• ChemBase ID: 143481
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: Cc1cccc(c1)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1cccc(c1)C
• InChI: InChI=1S/C7H7N3/c1-6-3-2-4-7(5-6)9-10-8/h2-5H,1H3
• InChIKey: WRMGCIOUNQGMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-3-methylbenzene
• IUPAC Traditional name: 1-azido-3-methylbenzene
• Synonyms: 1-Azido-3-methylbenzene solution; 3-Methylphenyl azide solution; m-Tolyl azide solution; 3-Azidotoluene solution; 1-azido-3-methylbenzene

Database IDs

• CAS Number: 4113-72-8
• MDL Number: MFCD00211419
• Beilstein Number: 1817552
• PubChem SID: 162237700
• PubChem CID: 138119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7929912
• LogD (pH = 7.4): 2.7929912
• Log P: 2.9070368
• Molar Refractivity: 41.3868 cm^3
• Polarizability: 14.32019 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -27.4 °F; -33 °C
• Hydrophobicity(logP): 3.084

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 3
• Risk Statements: 11-38-48/23/24/25
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H372
• GHS Precautionary statements: P210-P305 + P351 + P338-P314
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (GC); 95%
• Concentration: ~0.5 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C7H7N3

DETAILS

Sigma Aldrich - 778613

Packaging
10, 50 mL in glass bottle