diethyl ({[(4-chlorophenyl)sulfanyl]methyl}sulfanyl)(sulfanylidene)phosphonite

• ChemBase ID: 126416
• Molecular Formular: C11H16ClO2PS3
• Molecular Mass: 342.865301
• Monoisotopic Mass: 341.97385706
• SMILES: Clc1ccc(SCSP(=S)(OCC)OCC)cc1
• Canonical SMILES: CCOP(=S)(OCC)SCSc1ccc(cc1)Cl
• InChI: InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
• InChIKey: VEDTXTNSFWUXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl ({[(4-chlorophenyl)sulfanyl]methyl}sulfanyl)(sulfanylidene)phosphonite
• IUPAC Systematic name: S-[[(4-chlorophenyl)thio]methyl] O,O-diethyl phosphorodithioate
• IUPAC Traditional name: carbophenothion
• Synonyms: Phosphorodithioic Acid S-[[(4-Chlorophenyl)thio]methyl] O,O-diethyl Ester; Phosphorodithioic Acid S-[[(p-Chlorophenyl)thio]methyl] O,O-diethyl Ester; Acarithion; Carbofenothion; Carbofenotion; Carbofenthion; ENT 23,708; Ethyl Carbophenothion; Garrathion; Hexathion; NSC 231691; O,O-Diethyl S-(p-Chlorophenylthio)methyl phosphorodithioate; Oleoakarithion; R 1303; S-[[(p-Chlorophenyl)thio]methyl] O,O-Diethyl phosphorodithioate; Trithion; S-(4-Chlorophenylthiomethyl) O,O-diethyl phosphorodithioate; Carbophenothion; Stauffer R 1303; Carbophenothion; S-(4-氯苯基硫代甲基)-O,O-二乙基二硫代磷酸酯; 三硫磷

Database IDs

• CAS Number: 786-19-6
• EC Number: 212-324-1
• MDL Number: MFCD00128009
• Beilstein Number: 1885240
• PubChem SID: 162220750; 24868746
• PubChem CID: 13081
• CHEBI ID: 554299
• CHEMBL: 452866
• Chemspider ID: 12536
• Unique Ingredient Identifier: 998NGA2Q61
• Wikipedia Title: Carbophenothion

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8915477
• LogD (pH = 7.4): 4.8915477
• Log P: 4.8915477
• Molar Refractivity: 88.8824 cm^3
• Polarizability: 35.622448 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Flash Point: -18°C (-0.399999999999999°F)

Safety Information

• RTECS: TD5250000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25-50/53; R11 R24/25 R38 R50/53 R65 R67
• Safety Statements: 28-36/37-45-60-61; S28 S36/37 S45 S60 S61 S62
• GHS Pictograms: GHS environment; GHS02; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P312-P501
• 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 2
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H16ClO2PS3

DETAILS

Sigma Aldrich - 31461

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

Sigma Aldrich - 45300

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

Toronto Research Chemicals - C177525

Carbophenothion is an organophosphorus pesticide used for fruits and vegetables.

REFERENCES

• Scott, G., et al.: J. Agric. Food Chem., 50, 4400 (2002)
• Mezcua, M., et al.: Food Chem., 112, 221 (2002)
• Mezcua, M., et al.: Anal. Chem., 81, 913 (2002)