2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-(2H3)methylcarbamate

• ChemBase ID: 157480
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: CNC(=O)Oc1cccc2c1OC(C2)(C)C
• Canonical SMILES: CNC(=O)Oc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)
• InChIKey: DUEPRVBVGDRKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-(^2H₃)methylcarbamate
• IUPAC Traditional name: 2,2-dimethyl-3H-1-benzofuran-7-yl N-(^2H₃)methylcarbamate
• Synonyms: Bay 70143-d3; NIA-10242-d3; Furadan-d3; Carbofuran-d3; 2,3-Dihydro-2,2-dimethyl-7-benzofuranol N-methylcarbamate-d3; Carbofuran-d3; 2,3-二氢-2,2-二甲基-7-苯并呋喃基 N-甲基氨基甲酸酯-d3; 呋喃丹-d3

Database IDs

• CAS Number: 1007459-98-4
• MDL Number: MFCD07366666
• PubChem SID: 24860782; 162251617
• PubChem CID: 16212192

CALCULATED PROPERTIES

• Acid pKa: 14.764043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0500062
• LogD (pH = 7.4): 2.0500062
• Log P: 2.0500062
• Molar Refractivity: 59.5936 cm^3
• Polarizability: 23.139547 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 150-153°C
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/28-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H410
• GHS Precautionary statements: P260-P264-P273-P284-P301 + P310-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H12D3NO3

DETAILS

Sigma Aldrich - 34019

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

Toronto Research Chemicals - C176592

Cholinesterase inhibitor. Use as systemic insecticide, acaricide, nematocide.

REFERENCES

• Dorough, W.H., et al.: J. Agric. Food Chem., 16, 319 (1968)