2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(propan-2-yloxy)methyl]acetamide

• ChemBase ID: 157397
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: CCc1cccc(c1N(COC(C)C)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(c1c(C)cccc1CC)COC(C)C
• InChI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-12(4)15(13)17(14(18)9-16)10-19-11(2)3/h6-8,11H,5,9-10H2,1-4H3
• InChIKey: KZNDFYDURHAESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(propan-2-yloxy)methyl]acetamide
• IUPAC Traditional name: propisochlor
• Synonyms: 2-Chloro-2′-ethyl-6′-methyl-N-(isopropoxymethyl)acetanilide; Proponit; Propisochlor; 2-氯-2′-乙基-6′-甲基-N-(异丙氧基甲基)乙酰苯胺; 乐丰宝; 异丙草胺

Database IDs

• CAS Number: 86763-47-5
• MDL Number: MFCD01632345
• PubChem SID: 24860828; 162251534
• PubChem CID: 167454

CALCULATED PROPERTIES

• Acid pKa: 16.604044
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.920286
• LogD (pH = 7.4): 3.920286
• Log P: 3.920286
• Molar Refractivity: 78.4939 cm^3
• Polarizability: 30.45772 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312
• GHS Precautionary statements: P280
• 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): C15H22ClNO2

DETAILS

Sigma Aldrich - 34056

Legal Information
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