N,N-diethyl[(2-chloroprop-2-en-1-yl)sulfanyl]carbothioamide

• ChemBase ID: 106911
• Molecular Formular: C8H14ClNS2
• Molecular Mass: 223.78646
• Monoisotopic Mass: 223.02561913
• SMILES: CCN(CC)C(=S)SCC(=C)Cl
• Canonical SMILES: CCN(C(=S)SCC(=C)Cl)CC
• InChI: InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3
• InChIKey: XJCLWVXTCRQIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl[(2-chloroprop-2-en-1-yl)sulfanyl]carbothioamide
• IUPAC Traditional name: sulfallate
• Synonyms: 2-CHLOROALLYL DIETHYLDITHIOCARBAMATE TECHNICAL GRADE; Sulfallate; N,N-Diethylcarbamodithioic Acid 2-Chloro-2-propen-1-yl Ester; Diethyldithiocarbamic Acid 2-Chloroallyl Ester; Diethylcarbamodithioic Acid 2-Chloro-2-propenyl Ester; 2-Chlorallyl Diethyldithiocarbamate; 2-Chloroallyl N,N-Diethyldithiocarbamate; 2-Chloroallyl Diethyldithiocarbamate; CDEC; CP 4,742; Chlorallyl Diethyldithiocarbamate; NSC 16085; Thioallate; Vegadex; Sulfallate; 草克死

Database IDs

• CAS Number: 95-06-7
• EC Number: 202-388-9
• MDL Number: MFCD00048530
• Beilstein Number: 1772271
• PubChem SID: 24869212; 162088197
• PubChem CID: 7216

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1027975
• LogD (pH = 7.4): 3.1027975
• Log P: 3.1027975
• Molar Refractivity: 63.7488 cm^3
• Polarizability: 24.713327 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: EZ5075000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-22-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H350-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard; TECHNICAL
• Empirical Formula (Hill Notation): C8H14ClNS2

DETAILS

MP Biomedicals - 05201865

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 45663

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - S688980

Sulfallate is a selective pre-planting or pre-emergence herbicide.

REFERENCES

• Bailey, W., et al.: Residue Rev., 10, 97 (1965)