diethyl methyl(sulfanylidene)phosphonite

• ChemBase ID: 145411
• Molecular Formular: C5H13O2PS
• Molecular Mass: 168.194281
• Monoisotopic Mass: 168.03738729
• SMILES: CCOP(=S)(C)OCC
• Canonical SMILES: CCOP(=S)(OCC)C
• InChI: InChI=1S/C5H13O2PS/c1-4-6-8(3,9)7-5-2/h4-5H2,1-3H3
• InChIKey: GEDUXIUTPVHAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl methyl(sulfanylidene)phosphonite
• IUPAC Traditional name: diethyl methyl(sulfanylidene)phosphonite
• Synonyms: O,O′-Diethyl methylphosphonothioate; 甲基硫代磷酸二乙酯

Database IDs

• CAS Number: 6996-81-2
• MDL Number: MFCD00015875
• PubChem SID: 24868060; 162239617
• PubChem CID: 23426

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4029353
• LogD (pH = 7.4): 1.4029353
• Log P: 1.4029353
• Molar Refractivity: 43.6307 cm^3
• Polarizability: 17.997774 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-79 °C/13 mmHg(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 1.055 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.464(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3P(S)(OC2H5)2

DETAILS

Sigma Aldrich - 443360

Packaging
1, 5 g in glass bottle