dimethyl {[(methylcarbamoyl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 127069
• Molecular Formular: C5H12NO3PS2
• Molecular Mass: 229.257441
• Monoisotopic Mass: 228.99962188
• SMILES: O=C(NC)CSP(=S)(OC)OC
• Canonical SMILES: CNC(=O)CSP(=S)(OC)OC
• InChI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
• InChIKey: MCWXGJITAZMZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {[(methylcarbamoyl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: dimethoate
• Synonyms: O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate; Phosphorodithioic acid, O,O-Dimethyl S-(2-(methylamino)-2-oxoethylyl)ester; Dimethoate; Dimethoate solution; Dimethoate; 乐果 溶液; 乐果

Database IDs

• CAS Number: 60-51-5
• EC Number: 200-838-9; 200-480-3; 200-835-2
• MDL Number: MFCD00053676
• Beilstein Number: 1785339
• PubChem SID: 24863050; 24899264; 162221392; 24868923; 24871913; 24867911
• PubChem CID: 3082
• CHEBI ID: 34714
• Chemspider ID: 2973
• KEGG ID: C14326
• Unique Ingredient Identifier: W6U08B045O
• Wikipedia Title: Dimethoate

CALCULATED PROPERTIES

• Acid pKa: 15.927138
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3416603
• LogD (pH = 7.4): 0.3416603
• Log P: 0.3416603
• Molar Refractivity: 55.3365 cm^3
• Polarizability: 22.381826 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2.5 g/100 ml in water
• Apperance: Grey-white crystalline solid
• Melting Point: 43–45 °C (316–318 K)
• Boiling Point: 117 °C (390 K) at 10 Pa
• Flash Point: 107 °C; 2 °C; 224.6 °F; 35.6 °F
• Density: 1.3 g/cm^3, solid

Safety Information

• RTECS: TE1750000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1593; 1648; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 21/22; 40
• Safety Statements: 16-36/37; 23-24/25-36/37; 36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• Main Hazard: Highly toxic
• GHS Hazard statements: H225-H302-H312-H319-H332; H302-H312; H351
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P280; P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1593 6.1/PG 3; UN 1648 3/PG 2; UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile; 200 μg/mL in methylene chloride
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 100 mg; ampule of 250 mg
• Empirical Formula (Hill Notation): C5H12NO3PS2

DETAILS

Sigma Aldrich - 45449

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

Sigma Aldrich - 36997

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