benzenesulfonyl cyanide

• ChemBase ID: 139318
• Molecular Formular: C7H5NO2S
• Molecular Mass: 167.1851
• Monoisotopic Mass: 167.00409941
• SMILES: c1ccc(cc1)S(=O)(=O)C#N
• Canonical SMILES: N#CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C7H5NO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H
• InChIKey: VKEVYOIDTOPARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenesulfonyl cyanide
• IUPAC Traditional name: benzenesulfonyl cyanide
• Synonyms: Phenylsulfonyl cyanide; Benzenesulfonyl cyanide; 苯基磺酰氰化物; 苯磺酰氰化物

Database IDs

• CAS Number: 24224-99-5
• MDL Number: MFCD05664717
• Beilstein Number: 2046645
• PubChem SID: 24890018; 162233566
• PubChem CID: 10313279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2506385
• LogD (pH = 7.4): 1.2506385
• Log P: 1.2506385
• Molar Refractivity: 40.7715 cm^3
• Polarizability: 16.177141 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.274 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.531

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C7H5NO2S

DETAILS

Sigma Aldrich - 94579

Packaging
1 g in glass bottle