2-[(benzenesulfonyl)oxy]acetonitrile

• ChemBase ID: 148367
• Molecular Formular: C8H7NO3S
• Molecular Mass: 197.21108
• Monoisotopic Mass: 197.01466409
• SMILES: c1ccc(cc1)S(=O)(=O)OCC#N
• Canonical SMILES: N#CCOS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H7NO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,7H2
• InChIKey: SSOVHFPWMPUQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzenesulfonyl)oxy]acetonitrile
• IUPAC Traditional name: 2-[(benzenesulfonyl)oxy]acetonitrile
• Synonyms: Cyanomethyl benzenesulfonate; 氰甲基苯磺酸酯

Database IDs

• CAS Number: 10531-13-2
• EC Number: 234-093-6
• MDL Number: MFCD00007547
• PubChem SID: 24848671; 162242543
• PubChem CID: 82705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0680454
• LogD (pH = 7.4): 1.0680454
• Log P: 1.0680454
• Molar Refractivity: 46.2267 cm^3
• Polarizability: 18.740692 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-146 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.309 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 80%
• Grade: technical grade
• Linear Formula: C6H5SO3CH2CN

DETAILS

Sigma Aldrich - 144606

Packaging
25 g in glass bottle