2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

• ChemBase ID: 125595
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: ClCC(=O)N(c1c(cccc1CC)C)COCC
• Canonical SMILES: CCOCN(c1c(C)cccc1CC)C(=O)CCl
• InChI: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
• InChIKey: VTNQPKFIQCLBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
• IUPAC Traditional name: acetochlor
• Synonyms: Azetochlor; Acetochlor; Acetochlor; 乙草胺

Database IDs

• CAS Number: 34256-82-1
• EC Number: 251-899-3
• MDL Number: MFCD00143534
• Beilstein Number: 2859702
• PubChem SID: 162219945; 24860181; 24899141
• PubChem CID: 1988
• CHEBI ID: 2394
• Chemspider ID: 1911
• KEGG ID: C10925
• Unique Ingredient Identifier: 8L08WMO94K
• Wikipedia Title: Acetochlor

CALCULATED PROPERTIES

• Acid pKa: 16.604141
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.503711
• LogD (pH = 7.4): 3.503711
• Log P: 3.503711
• Molar Refractivity: 74.0751 cm^3
• Polarizability: 28.619799 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 223 ppm in water
• Melting Point: <0 °C
• Flash Point: >100 °C
• Density: 1.100 at 30 °C; 1.136 at 20 °C

Safety Information

• RTECS: AB5457000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20-37/38-43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H332-H335-H410
• GHS Precautionary statements: P261-P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C14H20ClNO2

DETAILS

Sigma Aldrich - 33379

Legal Information
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