N-[bis(2H5)ethyl(2H3)phenyl]-2-chloro-N-(methoxymethyl)acetamide

• ChemBase ID: 157332
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: c1cc(c(c(c1)CC)N(COC)C(=O)CCl)CC
• Canonical SMILES: COCN(c1c(CC)cccc1CC)C(=O)CCl
• InChI: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
• InChIKey: XCSGPAVHZFQHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(^2H₅)ethyl(^2H₃)phenyl]-2-chloro-N-(methoxymethyl)acetamide
• IUPAC Traditional name: N-[bis(^2H₅)ethyl(^2H₃)phenyl]-2-chloro-N-(methoxymethyl)acetamide
• Synonyms: 2-Chloro-2′,6′-diethyl-N-(methoxymethyl)acetanilide-d13; Alachlor-d13; 2-Chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide-d13; 2-Chloro-2',6'-diethyl-N-(methoxymethyl)acetanilide-d13; 2-Chloro-2',6'-diethyl-N-methoxy-methylacetanilide-d13; 2',6'-Diethyl-N-(methoxymethyl)-2-chloroacetanilide-d13; Alanex-d13; Alapaz-d13; CP 50144-d13; Intrro-d13; Lasagrin-d13; Lasso-d13; Lasso Microtech-d13; Lazo-d13; Metachlor-d13; Methachlor-d13; Micro-Tech-d13; Nitala-d13; Perfect-d13; Satochlor-d13; Alachlor-d13; 2-氯-2′,6′-二甲基-N-(甲氧甲基)乙酰苯胺-d13; 甲草胺-d13

Database IDs

• CAS Number: 1015856-63-9
• MDL Number: MFCD06658594
• PubChem SID: 24860869; 162251469
• PubChem CID: 16212208

CALCULATED PROPERTIES

• Acid pKa: 16.603388
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5914717
• LogD (pH = 7.4): 3.5914717
• Log P: 3.5914717
• Molar Refractivity: 73.9275 cm^3
• Polarizability: 28.783396 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Purple Solid
• Melting Point: 40-41°C
• Mass Shift: M+13

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-40-43-50/53
• Safety Statements: 36/37-46-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H351-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): C14H7D13ClNO2

DETAILS

Sigma Aldrich - 34086

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

Toronto Research Chemicals - A450802

Labelled Alachlor (A450800). Pre-emergence herbicide.

REFERENCES

• Merkle, M.G., et al.: Weed Sci., 19, 652 (1971)