2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide

• ChemBase ID: 158357
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: Cc1cccc(c1N(CCOC)C(=O)CCl)C
• Canonical SMILES: COCCN(c1c(C)cccc1C)C(=O)CCl
• InChI: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
• InChIKey: SCCDDNKJYDZXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: dimethachlor
• Synonyms: Dimethachlor; 二甲草胺

Database IDs

• CAS Number: 50563-36-5
• EC Number: 256-625-6
• MDL Number: MFCD00055472
• Beilstein Number: 2982991
• PubChem SID: 24868919; 162252493
• PubChem CID: 39722

CALCULATED PROPERTIES

• Acid pKa: 16.772182
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5922334
• LogD (pH = 7.4): 2.5922334
• Log P: 2.5922334
• Molar Refractivity: 69.916 cm^3
• Polarizability: 26.784868 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AB5438000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-50/53
• Safety Statements: 24-37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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): C13H18ClNO2

DETAILS

Sigma Aldrich - 45447

Legal Information
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