(chloromethanethioyl)diethylamine

• ChemBase ID: 74002
• Molecular Formular: C5H10ClNS
• Molecular Mass: 151.6576
• Monoisotopic Mass: 151.02224801
• SMILES: N(CC)(C(=S)Cl)CC
• Canonical SMILES: CCN(C(=S)Cl)CC
• InChI: InChI=1S/C5H10ClNS/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3
• InChIKey: HUUSTUALCPTCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (chloromethanethioyl)diethylamine
• IUPAC Traditional name: (chloromethanethioyl)diethylamine
• Synonyms: Diethylthiocarbamoyl chloride; N,N-Diethylcarbamothioic chloride; Diethylthiocarbamoyl chloride, tech; N,N-Diethyl-carbamothioic Chloride; Diethylthio-carbamoyl Chloride; NSC 379476; Diethylthiocarbamoyl Chloride; 二乙基硫代氨基甲酰氯

Database IDs

• CAS Number: 88-11-9
• EC Number: 201-799-0
• MDL Number: MFCD00022106
• PubChem SID: 24863658; 162038921
• PubChem CID: 66607

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.027276
• LogD (pH = 7.4): 2.027276
• Log P: 2.027276
• Molar Refractivity: 42.4604 cm^3
• Polarizability: 16.359928 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 45-50 °C(lit.); 45-50°C; 45-50°C
• Boiling Point: 113 °C/10 mmHg(lit.); 113°C/10mm; 113°C/10mm
• Flash Point: 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%
• Linear Formula: (C2H5)2NCSCl

DETAILS

Sigma Aldrich - 384291

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - D445250

A useful synthetic intermediate.