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

• ChemBase ID: 126405
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: O=C(Oc1cccc2c1OC(C2)(C)C)NC
• 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-methylcarbamate
• IUPAC Traditional name: carbofuran
• Synonyms: Bay 70143; NIA-10242; 2,3-Dihydro-2,2-dimethyl-7-benzofuranol N-methylcarbamate; Carbofuran; Carbofuran; Furadan; Curater; Carbofuran; 2,3-二氢-2,2-二甲基-7-苯并呋喃基-N-甲基氨基甲酸酯; 呋喃丹

Database IDs

• CAS Number: 1563-66-2
• EC Number: 216-353-0
• MDL Number: MFCD00041819
• Beilstein Number: 1428746
• PubChem SID: 24866678; 162220739; 24868844
• PubChem CID: 2566
• CHEBI ID: 34611
• CHEMBL: 416081
• Chemspider ID: 2468
• KEGG ID: C14291
• Unique Ingredient Identifier: SKF77S6Y67
• Wikipedia Title: Carbofuran

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: 23.139532 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 320 mg/L in water; Chloroform; Highly soluble in N-methyl-2-pyrrolidone, dimethylformamide, dimethyl sulfoxide, acetone, acetonitrile, methylene chloride, cyclohexanone, benzene, and xylene; Methanol
• Apperance: White Solid; White, crystalline solid
• Melting Point: 145-148°C; 150-153 °C(lit.); 151°C
• Boiling Point: 313.3°C
• Flash Point: 143.3°C (289.94°F)
• Density: 1.18 g/cm^3
• Partition Coefficient: 2.32 (octanol/water)

Safety Information

• Storage Condition: Refrigerator
• RTECS: FB9450000
• 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; R
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• LD50: 8–14 mg/kg (oral, rat); 19 mg/kg (oral, dog)
• GHS Hazard statements: H300 + H330-H410
• GHS Precautionary statements: P260-P264-P273-P284-P301 + P310-P310
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H15NO3

DETAILS

Sigma Aldrich - 426008

Packaging
5 g in glass bottle

Sigma Aldrich - 32056

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

Sigma Aldrich - 45370

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

Toronto Research Chemicals - C176590

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

REFERENCES

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