benzenesulfonyl isocyanate

• ChemBase ID: 149127
• Molecular Formular: C7H5NO3S
• Molecular Mass: 183.1845
• Monoisotopic Mass: 182.99901403
• SMILES: c1ccc(cc1)S(=O)(=O)N=C=O
• Canonical SMILES: O=C=NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C7H5NO3S/c9-6-8-12(10,11)7-4-2-1-3-5-7/h1-5H
• InChIKey: UJYAZVSPFMJCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenesulfonyl isocyanate
• IUPAC Traditional name: benzenesulfonyl isocyanate
• Synonyms: Benzenesulfonyl isocyanate; 苯磺酰异氰酸酯

Database IDs

• CAS Number: 2845-62-7
• EC Number: 220-640-6
• MDL Number: MFCD00007546
• Beilstein Number: 743441
• PubChem SID: 162243295; 24853891
• PubChem CID: 76096

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8797743
• LogD (pH = 7.4): 0.8797743
• Log P: 0.8797743
• Molar Refractivity: 41.5574 cm^3
• Polarizability: 16.87777 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130 °C/9 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.369 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.536; n20/D 1.536(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 20/22-36/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H332-H315-H317-H319-H334; H302-H315-H317-H319-H332-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + 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 2922 8/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%
• Grade: purum
• Linear Formula: C6H5SO2NCO

DETAILS

Sigma Aldrich - 232297

Packaging
10 g in glass bottle