4-[(4-{[dimethoxy(sulfanylidene)-λ5-phosphanyl]oxy}phenyl)sulfanyl]phenyl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 129750
• Molecular Formular: C16H20O6P2S3
• Molecular Mass: 466.468922
• Monoisotopic Mass: 465.98972462
• SMILES: S=P(OC)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
• Canonical SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
• InChI: InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3
• InChIKey: WWJZWCUNLNYYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{[dimethoxy(sulfanylidene)-λ^5-phosphanyl]oxy}phenyl)sulfanyl]phenyl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: abate; 4-[(4-{[dimethoxy(sulfanylidene)-λ^5-phosphanyl]oxy}phenyl)sulfanyl]phenyl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: Temephos; [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-; dimethoxy-sulfanylidene-phosphorane; Temefos; Temephos; Abate®; 硫甲双磷; 硫甲双磷

Database IDs

• CAS Number: 3383-96-8
• EC Number: 222-191-1
• MDL Number: MFCD00128034
• Beilstein Number: 1896901
• PubChem SID: 24899266; 24869226; 162224039
• PubChem CID: 5392
• CHEBI ID: 38954
• Chemspider ID: 5199
• KEGG ID: D06062
• MeSH Name: Temefos
• Wikipedia Title: Temefos

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5387163
• LogD (pH = 7.4): 5.5387163
• Log P: 5.5387163
• Molar Refractivity: 118.3607 cm^3
• Polarizability: 47.824017 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 30°C
• Density: 1.32 g cm^-3

Safety Information

• RTECS: TF6890000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22
• Safety Statements: 22-37
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H400
• GHS Precautionary statements: P273-P280-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C16H20O6P2S3

DETAILS

Sigma Aldrich - 31526

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

Sigma Aldrich - PS665

Legal Information
Abate is a registered trademark of BASF