2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide

• ChemBase ID: 127067
• Molecular Formular: C12H18ClNO2S
• Molecular Mass: 275.79482
• Monoisotopic Mass: 275.0746775
• SMILES: ClCC(=O)N(c1c(scc1C)C)C(COC)C
• Canonical SMILES: COCC(N(c1c(C)csc1C)C(=O)CCl)C
• InChI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
• InChIKey: JLYFCTQDENRSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide
• IUPAC Traditional name: dimethenamid
• Synonyms: Frontier Herbicide; Dimethenamid-P ((S)-isomer); Dimethenamid; 2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(2-methoxy-1-methylethyl)acetamide; Dimethenamid; 2-氯-N-(2,4-二甲基-3-噻酚)-N-(2-甲氧基-1-甲基乙基)乙酰胺; 二甲吩草胺

Database IDs

• CAS Number: 87674-68-8
• MDL Number: MFCD01632376
• Beilstein Number: 8143313
• PubChem SID: 162221390; 24870107
• PubChem CID: 91744
• Chemspider ID: 82842
• KEGG ID: C18499
• Wikipedia Title: Dimethenamid

CALCULATED PROPERTIES

• Acid pKa: 16.727694
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9216897
• LogD (pH = 7.4): 2.9216897
• Log P: 2.9216897
• Molar Refractivity: 71.4557 cm^3
• Polarizability: 27.320076 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Tan to brown liquid
• Flash Point: 151 °C
• Density: 1.141 g/cm^3

Safety Information

• RTECS: AB5444200
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22; R22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• Main Hazard: Xn (harmful)
• GHS Hazard statements: H302-H319-H331
• GHS Precautionary statements: P261-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H18ClNO2S

DETAILS

Sigma Aldrich - 31726

Legal Information
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