4-chlorobenzene-1-sulfonyl isocyanate

• ChemBase ID: 148076
• Molecular Formular: C7H4ClNO3S
• Molecular Mass: 217.62956
• Monoisotopic Mass: 216.96004167
• SMILES: c1cc(ccc1S(=O)(=O)N=C=O)Cl
• Canonical SMILES: O=C=NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C7H4ClNO3S/c8-6-1-3-7(4-2-6)13(11,12)9-5-10/h1-4H
• InChIKey: JGHDVROWMPBQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1-sulfonyl isocyanate
• IUPAC Traditional name: 4-chlorobenzenesulfonyl isocyanate
• Synonyms: 4-Chlorobenzenesulfonyl isocyanate; 对氯苯磺酰异氰酸酯

Database IDs

• CAS Number: 5769-15-3
• MDL Number: MFCD00009978
• Beilstein Number: 516520
• PubChem SID: 162242253; 24855076; 24870748
• PubChem CID: 138587

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.483819
• LogD (pH = 7.4): 1.483819
• Log P: 1.483819
• Molar Refractivity: 46.3622 cm^3
• Polarizability: 18.842148 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-121°C/0.5mm; 121 °C/0.5 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.457; 1.457 g/mL at 25 °C(lit.)
• Refractive Index: 1.5590; n20/D 1.558(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1; II
• Risk Statements: 14-20/22-34-42; 20/21/22-34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H334-H314-H318; H302-H312-H314-H332
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3265 8/PG 1

Product Information

• Purity: 85%; 97%
• Grade: technical grade
• Linear Formula: ClC6H4SO2NCO

DETAILS

Sigma Aldrich - 471615

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 250848

Packaging
100 g in glass bottle
5 g in ampule