(chloromethanethioyl)dimethylamine

• ChemBase ID: 85798
• Molecular Formular: C3H6ClNS
• Molecular Mass: 123.60444
• Monoisotopic Mass: 122.99094788
• SMILES: S=C(N(C)C)Cl
• Canonical SMILES: CN(C(=S)Cl)C
• InChI: InChI=1S/C3H6ClNS/c1-5(2)3(4)6/h1-2H3
• InChIKey: PHWISQNXPLXQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (chloromethanethioyl)dimethylamine
• IUPAC Traditional name: (chloromethanethioyl)dimethylamine
• Synonyms: Dimethylthiocarbamoyl chloride; dimethylcarbamothioic chloride; N,N-Dimethylcarbamothioic chloride; Dimethylthiocarbamoyl chloride; N,N-dimethylcarbamothioic chloride; 二甲氨基硫代甲酰氯

Database IDs

• CAS Number: 16420-13-6
• EC Number: 240-468-5
• MDL Number: MFCD00004919
• Beilstein Number: 635823
• PubChem SID: 24848243; 162072914; 24865919
• PubChem CID: 27871

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3136601
• LogD (pH = 7.4): 1.3136601
• Log P: 1.3136601
• Molar Refractivity: 32.9632 cm^3
• Polarizability: 12.681596 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43 °C; 39-43 °C(lit.); 39-43°C
• Boiling Point: 90-95 °C/0.5 mmHg(lit.); 90-95°C/0.5mm
• Flash Point: 208.4 °F; 98 °C; 98°C

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Stench/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); 97%; TECH
• Grade: purum
• Linear Formula: (CH3)2NCSCl

DETAILS

Sigma Aldrich - 135895

Application
Chemoselective deoxygenation of pyridine-N-oxides.1
Packaging
25, 100 g in poly bottle