4-methanesulfinyl-3-methylphenyl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 158089
• Molecular Formular: C10H15O4PS2
• Molecular Mass: 294.327461
• Monoisotopic Mass: 294.01493759
• SMILES: Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC
• Canonical SMILES: COP(=S)(Oc1ccc(c(c1)C)S(=O)C)OC
• InChI: InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3
• InChIKey: DLAPIMGBBDILHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfinyl-3-methylphenyl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: fenthion sulfoxide
• Synonyms: Fenthionsulfoxide; Fenthionsulfoxide solution; 倍硫磷亚砜; 倍硫磷亚砜 溶液

Database IDs

• CAS Number: 3761-41-9
• EC Number: 200-835-2
• MDL Number: MFCD00144307
• Beilstein Number: 2136026
• PubChem SID: 24863587; 162252225
• PubChem CID: 19577

CALCULATED PROPERTIES

• Acid pKa: 19.387445
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9084424
• LogD (pH = 7.4): 1.9084424
• Log P: 1.9084424
• Molar Refractivity: 75.2701 cm^3
• Polarizability: 29.979445 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: TF9400000
• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 1648; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 25
• Safety Statements: 16-36/37; 45
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H301
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1648 3/PG 2; UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H15O4PS2

DETAILS

Sigma Aldrich - 37885

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

Sigma Aldrich - 36861

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