2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide

• ChemBase ID: 157279
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: CCc1cccc(c1N([C@@H](C)COC)C(=O)CCl)C
• Canonical SMILES: COC[C@@H](N(c1c(C)cccc1CC)C(=O)CCl)C
• InChI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1
• InChIKey: WVQBLGZPHOPPFO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide
• Synonyms: 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-[(1S)-2-methoxy-1-methylethyl]acetamide; S-Metolachlor; 2-氯-N-(2-乙基-6-甲苯基)-N-[(1S)-2-甲氧基-1-甲基乙基]乙酰胺; S-异丙甲草胺

Database IDs

• CAS Number: 87392-12-9
• MDL Number: MFCD04967118
• PubChem SID: 162251416
• PubChem CID: 11140605

CALCULATED PROPERTIES

• Acid pKa: 16.750046
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.453377
• LogD (pH = 7.4): 3.453377
• Log P: 3.453377
• Molar Refractivity: 78.9358 cm^3
• Polarizability: 30.458733 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-50/53
• Safety Statements: 24-37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-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

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H22ClNO2

DETAILS

Sigma Aldrich - 33859

Legal Information
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