2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-[(dibutylamino)sulfanyl]-N-methylcarbamate

• ChemBase ID: 126417
• Molecular Formular: C20H32N2O3S
• Molecular Mass: 380.54468
• Monoisotopic Mass: 380.21336389
• SMILES: O=C(Oc1cccc2c1OC(C2)(C)C)N(SN(CCCC)CCCC)C
• Canonical SMILES: CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC
• InChI: InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3
• InChIKey: JLQUFIHWVLZVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-[(dibutylamino)sulfanyl]-N-methylcarbamate
• IUPAC Traditional name: carbosulfan
• Synonyms: 2,3-Dihydro-2,2-dimethylbenzofuran-7-yl (dibutylaminothio)methylcarbamate; Carbosulfan; N-[(Dibutylamino)thio]-N-methylcarbamic Acid 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl Ester; FMC 35001; Marshal; Posse; Versal; Zaprawa Marshal; 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl[(dibutylamino)thio] methylcarbamate; Carbosulfan; 2,3-二氢-2,2-二甲基苯并呋喃-7-基 (二丁基氨基硫)甲基氨基甲酸酯; 丁呋丹

Database IDs

• CAS Number: 55285-14-8
• EC Number: 259-565-9
• MDL Number: MFCD00128058
• PubChem SID: 162220751; 24861095
• PubChem CID: 41384
• CHEBI ID: 38476
• Chemspider ID: 37764
• Wikipedia Title: Carbosulfan

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.1611667
• LogD (pH = 7.4): 5.1614933
• Log P: 5.161497
• Molar Refractivity: 106.19 cm^3
• Polarizability: 42.436916 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Physical Property

• Flash Point: 204.8 °F; 96 °C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer
• RTECS: EZ3815000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-26-43-50/53
• Safety Statements: 28-36/37-38-45-60-61-63
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H330-H410
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 250 mg/ampule neat
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: pkg of 250 mg
• Empirical Formula (Hill Notation): C20H32N2O3S

DETAILS

Sigma Aldrich - 32005

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

Sigma Aldrich - 34300

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

Toronto Research Chemicals - C177710

Insecticide.

REFERENCES

• Devine, G., et al.: Pestic. Sci., 55, 405 (1999)
• Ahmad, M., et al.: Pest Manag. Sci., 58, 203 (1999)
• El Kady, H., et al.: Pest Manag. Sci., 59, 865 (2003).