4-methylbenzene-1-sulfonyl azide

• ChemBase ID: 129949
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: O=S(=O)(N=[N+]=[N-])c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N=[N+]=[N-]
• InChI: InChI=1S/C7H7N3O2S/c1-6-2-4-7(5-3-6)13(11,12)10-9-8/h2-5H,1H3
• InChIKey: NDLIRBZKZSDGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonyl azide; (diazyn-1-ium-1-yl)(4-methylbenzenesulfonyl)azanide
• IUPAC Traditional name: tosyl azide
• Synonyms: 4-Methylbenzenesulfonyl azide solution; p-Toluenesulfonazide solution; Tosyl azide solution; p-Toluenesulfonyl azide solution; p-Toluenesulfonyl azide; p-Tosyl azide; p-Toluenesulfonazide; Tosyl azide; 4-甲基苯磺酰基叠氮化物 溶液; 对甲基苯磺酰叠氮 溶液; 对甲苯磺酰叠氮化物 溶液; 对甲苯磺酰叠氮 溶液

Database IDs

• CAS Number: 941-55-9
• EC Number: 213-381-5
• MDL Number: MFCD00180767
• PubChem SID: 162224235
• PubChem CID: 13661
• Chemspider ID: 13072
• Wikipedia Title: Tosyl_azide

CALCULATED PROPERTIES

• Acid pKa: 3.97313
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.623537
• LogD (pH = 7.4): 1.623537
• Log P: 1.7375826
• Molar Refractivity: 47.8142 cm^3
• Polarizability: 18.555819 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oily colorless liquid
• Melting Point: 21 - 22°C
• Boiling Point: 110–115 °C at 0.001 mmHg
• Flash Point: 39.2 °F; 4 °C
• Density: ~0.90 g/mL at 20 °C; 1.286 g/cm^3
• Refractive Index: n20/D 1.502

Safety Information

• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 63-11-28-38-48/20-65-67
• Safety Statements: 9-16-28-35-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H304-H315-H336-H361d-H373
• GHS Precautionary statements: P210-P261-P264-P281-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.5% (HPLC); 97%
• Concentration: 11-15 % (w/w) in toluene
• Empirical Formula (Hill Notation): C7H7N3O2S

DETAILS

Sigma Aldrich - 713589

Packaging
25 g in glass bottle
Application
Modifier of refractive index changes of transparent PMMA to generate permanent patterns in films1