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

• ChemBase ID: 128392
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: CCc1cccc(c1N(C(C)COC)C(=O)CCl)C
• Canonical SMILES: COCC(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
• InChIKey: WVQBLGZPHOPPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
• IUPAC Traditional name: pennant
• Synonyms: Dual; Pimagral; Bicel; CGA-24705, Pennant.; Metolachlor; Metolachlor solution; 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(-2-methoxy-1-methylethyl)acetamide; Metolachlor; 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide; N-(1-Methyl-2-methoxyethyl)-N-chloroacetyl-2-ethyl-6-methylaniline; CGA 24705; Codal; Dual 720EC; Dual 960 EC; Dual II; Dual Magnum; Dual Triple; Jindual; Metetilachlor; Metoken; Pennant; Yibingjiacaoan; 异丙甲草胺 溶液; 2-氯-N-(2-乙基-6-甲苯基)-N-(-2-甲氧基-1-甲基乙基)乙酰胺; 异丙甲草胺

Database IDs

• CAS Number: 51218-45-2
• EC Number: 257-060-8; 200-835-2
• MDL Number: MFCD00055293
• Beilstein Number: 8396147
• PubChem SID: 162222699
• PubChem CID: 4169
• Chemspider ID: 4025
• KEGG ID: C10953
• Wikipedia Title: Metolachlor

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

Physical Property

• Solubility: 530 ppm at 20 °C in water; Chloroform; Methanol
• Apperance: Off-white to colorless liquid; Pale Yellow Oil
• Boiling Point: 100 °C at 0.001 mmHg
• Flash Point: 2 °C; 35.6 °F
• Refractive Index: n20/D 1.526-1.529

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• RTECS: AN3430000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 43
• Safety Statements: 16-36/37; 36/37
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H317-H330
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P260-P280-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C15H22ClNO2

DETAILS

Sigma Aldrich - 36163

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45883

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - M338700

A selective pre-emergence herbicide.

REFERENCES

• McGahen, L.L., et al.: J. Agric. Food Chem., 26, 414 (1978)
• Chesters, G., et al.: Rev. Environ. Contam. Toxicol.,110, 1 (1978)