[(azidomethyl)sulfanyl]benzene

• ChemBase ID: 150675
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: c1ccc(cc1)SCN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCSc1ccccc1
• InChI: InChI=1S/C7H7N3S/c8-10-9-6-11-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: KIQGRMGPIMCXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(azidomethyl)sulfanyl]benzene
• IUPAC Traditional name: [(azidomethyl)sulfanyl]benzene
• Synonyms: Phenylthiomethyl azide; Azidomethyl phenyl sulfide; 苯硫甲基叠氮化物; 叠氮甲基苯基硫醚

Database IDs

• CAS Number: 77422-70-9
• MDL Number: MFCD00009700
• PubChem SID: 24854683; 162244836
• PubChem CID: 11789569

CALCULATED PROPERTIES

• Acid pKa: 18.45088
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.263017
• LogD (pH = 7.4): 2.263017
• Log P: 2.3770626
• Molar Refractivity: 46.5456 cm^3
• Polarizability: 17.470219 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105 °C/5 mmHg(lit.)
• Flash Point: 108 °C; 226.4 °F
• Density: 1.168 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5904(lit.)

Safety Information

• German water hazard class: 3
• Risk Statements: 44
• Safety Statements: 36
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: C6H5SCH2N3

DETAILS

Sigma Aldrich - 244546

Packaging
1 g in glass bottle