2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-en-1-yl)acetamide

• ChemBase ID: 157363
• Molecular Formular: C16H22ClNO2
• Molecular Mass: 295.80438
• Monoisotopic Mass: 295.13390663
• SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1
• Canonical SMILES: CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl
• InChI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
• InChIKey: CSWIKHNSBZVWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-en-1-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-en-1-yl)acetamide
• Synonyms: 2-Chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenyl-1-propenyl)acetamide; Pethoxamid; 2-氯-N-(2-乙氧基乙基)-N-(2-甲基-1-苯基-1-丙烯基)乙酰胺; 烯草胺

Database IDs

• CAS Number: 106700-29-2
• MDL Number: MFCD08273828
• Beilstein Number: 4873772
• PubChem SID: 162251500
• PubChem CID: 6450826

CALCULATED PROPERTIES

• Acid pKa: 18.960903
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8389153
• LogD (pH = 7.4): 2.8389153
• Log P: 2.8389153
• Molar Refractivity: 84.1354 cm^3
• Polarizability: 32.288853 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43-50
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H332-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H22ClNO2

DETAILS

Sigma Aldrich - 32528

Legal Information
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