azidobenzene

• ChemBase ID: 128920
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: [N-]=[N+]=Nc1ccccc1
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1
• InChI: InChI=1S/C6H5N3/c7-9-8-6-4-2-1-3-5-6/h1-5H
• InChIKey: CTRLRINCMYICJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azidobenzene
• IUPAC Traditional name: phenyl azide
• Synonyms: Azidobenzene; Phenyl azide; Phenyl azide solution; Azidobenzene solution; 苯基叠氮化物 溶液; 叠氮苯 溶液

Database IDs

• CAS Number: 622-37-7
• MDL Number: MFCD00040895
• Beilstein Number: 742248
• PubChem SID: 162223222
• PubChem CID: 69319
• Wikipedia Title: Phenyl_azide

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2795696
• LogD (pH = 7.4): 2.2795696
• Log P: 2.3936155
• Molar Refractivity: 36.3456 cm^3
• Polarizability: 12.556696 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: not appreciable in water
• Apperance: Pale yellow, oily liquid
• Boiling Point: 49–50 °C at 5 mmHg
• Flash Point: 10.4 °F; -12 °C; 39.2 °F; 4 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 11-19-48/20/21/22; 11-38-48/20/21/22
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• Main Hazard: explosive
• GHS Hazard statements: H225-H315-H373; H225-H373
• GHS Precautionary statements: P210
• Supplemental Hazard Statements: May form explosive peroxides.
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0%; ≥95.0% (GC); ≥95.0% (HPLC)
• Concentration: ~0.5 M in 2-methyltetrahydrofuran; ~0.5 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C6H5N3

DETAILS

Sigma Aldrich - 727490

Packaging
10, 50 mL in glass bottle