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

• ChemBase ID: 157236
• Molecular Formular: C12H18ClNO2S
• Molecular Mass: 275.79482
• Monoisotopic Mass: 275.0746775
• SMILES: Cc1csc(c1N([C@@H](C)COC)C(=O)CCl)C
• Canonical SMILES: COC[C@@H](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/t9-/m0/s1
• InChIKey: JLYFCTQDENRSOL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide
• Synonyms: (S)-2-Chloro-N-(2,4-dimethyl-2-thienyl)-N-(2-methoxy-1-methylethyl)acetamide; Dimethenamide-P; (S)-2-氯-N-(2,4-二甲基-2-噻吩)-N-(2-甲氧基-1-甲基乙基)乙酰胺; 高效二甲吩草胺

Database IDs

• CAS Number: 163515-14-8
• MDL Number: MFCD06201844
• PubChem SID: 162251373
• PubChem CID: 13633097

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

• Flash Point: >150 °C; >302 °F

Safety Information

• RTECS: AB5444600
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/22-42/43
• Safety Statements: 23-36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H331-H334
• GHS Precautionary statements: P261-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 33697

Legal Information
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