N-(2-ethyl-6-methylphenyl)-2-hydroxyacetamide

• ChemBase ID: 157244
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CCc1cccc(c1NC(=O)CO)C
• Canonical SMILES: OCC(=O)Nc1c(C)cccc1CC
• InChI: InChI=1S/C11H15NO2/c1-3-9-6-4-5-8(2)11(9)12-10(14)7-13/h4-6,13H,3,7H2,1-2H3,(H,12,14)
• InChIKey: MXMPHDJVYOMMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-6-methylphenyl)-2-hydroxyacetamide
• IUPAC Traditional name: N-(2-ethyl-6-methylphenyl)-2-hydroxyacetamide
• Synonyms: N-(2-Ethyl-6-methylphenyl)-2-hydroxyacetamid; S-Metolachlor Metabolite CGA 37735; N-(2-乙基-6-甲苯基)-2-羟基乙酰胺; S-异丙甲草胺代谢物 CGA 37735

Database IDs

• MDL Number: MFCD08442804
• PubChem SID: 162251381
• PubChem CID: 178925

CALCULATED PROPERTIES

• Acid pKa: 13.034924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8651196
• LogD (pH = 7.4): 1.8651186
• Log P: 1.8651196
• Molar Refractivity: 57.3066 cm^3
• Polarizability: 21.196085 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H15NO2

DETAILS

Sigma Aldrich - 32645

Legal Information
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