N,N-bis(propan-2-yl)[(2,3,3-trichloroprop-2-en-1-yl)sulfanyl]formamide

• ChemBase ID: 158078
• Molecular Formular: C10H16Cl3NOS
• Molecular Mass: 304.66414
• Monoisotopic Mass: 303.00181818
• SMILES: CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl
• Canonical SMILES: CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C
• InChI: InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3
• InChIKey: MWBPRDONLNQCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(propan-2-yl)[(2,3,3-trichloroprop-2-en-1-yl)sulfanyl]formamide
• IUPAC Traditional name: triallate
• Synonyms: S-(2,3,3-Trichloroallyl) N,N-diisopropylthiocarbamate; Triallat; Triallat; Tri-allate; S-(2,3,3-三氯烯丙基)-N,N-二异丙基硫代氨基甲酸酯; 野麦畏; 野麦畏; 野燕畏

Database IDs

• CAS Number: 2303-17-5
• EC Number: 218-962-7
• MDL Number: MFCD00078730
• Beilstein Number: 1875853
• PubChem SID: 24899236; 24869263; 162252214
• PubChem CID: 5543

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8004062
• LogD (pH = 7.4): 3.8004062
• Log P: 3.8004062
• Molar Refractivity: 84.9951 cm^3
• Polarizability: 28.845142 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EZ8575000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-48/22-50/53
• Safety Statements: 24-37-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H373-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C10H16Cl3NOS

DETAILS

Sigma Aldrich - 45695

Legal Information
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