chloro(ethylsulfanyl)methanone

• ChemBase ID: 110355
• Molecular Formular: C3H5ClOS
• Molecular Mass: 124.5892
• Monoisotopic Mass: 123.97496346
• SMILES: CCSC(=O)Cl
• Canonical SMILES: CCSC(=O)Cl
• InChI: InChI=1S/C3H5ClOS/c1-2-6-3(4)5/h2H2,1H3
• InChIKey: QCMHWZUFWLOOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(ethylsulfanyl)methanone
• IUPAC Traditional name: S-ethyl chlorothiolformate
• Synonyms: ETHYL CHLOROTHIOFORMATE; (Ethylthio)carbonyl chloride; S-Ethyl chlorothioformate; 乙基硫代氯甲酸酯; 硫代氯甲酸乙酯

Database IDs

• CAS Number: 2941-64-2
• EC Number: 220-928-1
• MDL Number: MFCD00037110
• PubChem SID: 24894435; 162095864
• PubChem CID: 18056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9369346
• LogD (pH = 7.4): 1.9369346
• Log P: 1.9369346
• Molar Refractivity: 29.2193 cm^3
• Polarizability: 11.367442 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132 °C(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 1.195 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.482(lit.)
• Vapor Pressure: 0.2 psi ( 20 °C)

Safety Information

• RTECS: FG3855000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2826
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-20/21/22-34-36/37
• Safety Statements: 16-26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H314-H330-H335
• GHS Precautionary statements: P260-P280-P284-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 2826 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: ClCOSC2H5

DETAILS

MP Biomedicals - 05214665

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E17909

Packaging
1, 5 g in glass bottle