2-(chlorosulfonyl)acetyl chloride

• ChemBase ID: 149536
• Molecular Formular: C2H2Cl2O3S
• Molecular Mass: 177.00648
• Monoisotopic Mass: 175.91017028
• SMILES: C(C(=O)Cl)S(=O)(=O)Cl
• Canonical SMILES: ClC(=O)CS(=O)(=O)Cl
• InChI: InChI=1S/C2H2Cl2O3S/c3-2(5)1-8(4,6)7/h1H2
• InChIKey: MCFSNYMQISXQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chlorosulfonyl)acetyl chloride
• IUPAC Traditional name: 2-(chlorosulfonyl)acetyl chloride
• Synonyms: Chlorosulfonylacetyl chloride; 氯磺酰基乙酰氯

Database IDs

• CAS Number: 4025-77-8
• EC Number: 223-693-3
• MDL Number: MFCD00007457
• PubChem SID: 162243701; 24855434
• PubChem CID: 77642

CALCULATED PROPERTIES

• Acid pKa: 6.8721404
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25487405
• LogD (pH = 7.4): -0.3657596
• Log P: 0.27290335
• Molar Refractivity: 30.4177 cm^3
• Polarizability: 12.856442 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-72 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.669 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)
• Vapor Pressure: 0.06 mmHg ( 20 °C)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-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 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95%
• Linear Formula: ClSO2CH2COCl

DETAILS

Sigma Aldrich - 259772

Packaging
1 g in ampule