2,2-dimethyl-2H-1,3-benzodioxol-4-yl N-methylcarbamate

• ChemBase ID: 126059
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: O=C(Oc1cccc2OC(Oc12)(C)C)NC
• Canonical SMILES: CNC(=O)Oc1cccc2c1OC(O2)(C)C
• InChI: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)
• InChIKey: XEGGRYVFLWGFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2H-1,3-benzodioxol-4-yl N-methylcarbamate
• IUPAC Traditional name: bendiocarb
• Synonyms: Methylcarbamic Acid 2,3-(Isopropylidenedioxy)phenyl Ester; 2,3-(Isopropylidenedioxy)phenol Methylcarbamate; 2,2-Dimethyl-1,3-benzodioxol-4-yl N-methylcarbamate; Bencarbate; Bendiocarb; Dycarb; Ficam; Ficam 80W; Ficam W; Fisons NC 6897; Garvox; Multamat; NC 6897; Niomil; Seedox; Seedox 80W; Turcam; Bendiocarb; Bendiocarb; 恶虫威

Database IDs

• CAS Number: 22781-23-3; 22781-23-3
• EC Number: 245-216-8
• MDL Number: MFCD00078629
• Beilstein Number: 1315404
• PubChem SID: 24899287; 162220400; 24868794
• PubChem CID: 2314
• CHEBI ID: 34556
• ATC CODE: QP53AE03
• CHEMBL: 465018
• Chemspider ID: 2224
• KEGG ID: C14433
• Unique Ingredient Identifier: QFH0ZU0A5U
• Wikipedia Title: Bendiocarb

CALCULATED PROPERTIES

• Acid pKa: 14.763549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5714664
• LogD (pH = 7.4): 1.5714663
• Log P: 1.5714664
• Molar Refractivity: 56.3948 cm^3
• Polarizability: 22.091738 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: FC1140000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-23/25-50/53
• Safety Statements: 22-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H331-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C11H13NO4

DETAILS

Sigma Aldrich - 45336

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

Toronto Research Chemicals - B119900

Bendiocarb is a benzodioxolyl carbamate derivative. Bendiocarb is commonly used as an insecticide in agriculture against a wide range of pests and insects. Bendiocarb is one of the insecticides recommended by world health organization (WHO) for use in mal

REFERENCES

• Sadasivaiah, S. et al.: Am. J. Trop. Med. Hyg., 77, 249 (2007)
• Brooker, P. J. et al.: Pest. Sci., 3, 735 (2007)