ethyl methyl(sulfanyl)phosphinate

• ChemBase ID: 149831
• Molecular Formular: C3H9O2PS
• Molecular Mass: 140.141121
• Monoisotopic Mass: 140.00608716
• SMILES: CCOP(=O)(C)S
• Canonical SMILES: CCOP(=O)(S)C
• InChI: InChI=1S/C3H9O2PS/c1-3-5-6(2,4)7/h3H2,1-2H3,(H,4,7)
• InChIKey: XXNRHOAJIUSMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl methyl(sulfanyl)phosphinate
• IUPAC Traditional name: O-ethyl methylphosphonothioate
• Synonyms: EMPSH; EMPTA; O-Ethyl methylphosphonothioate; 甲基磷羧基硫酸 O-乙酯

Database IDs

• CAS Number: 18005-40-8
• MDL Number: MFCD00274635
• PubChem SID: 24868158; 162243993
• PubChem CID: 556615

CALCULATED PROPERTIES

• Acid pKa: 1.2574509
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9360055
• LogD (pH = 7.4): -0.936694
• Log P: 0.5270641
• Molar Refractivity: 30.4001 cm^3
• Polarizability: 13.397391 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73 °C/1 mmHg(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 1.18 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.487(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2927
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2927 6.1/PG 2

Product Information

• Purity: 90%
• Linear Formula: CH3P(S)(OH)OC2H5

DETAILS

Sigma Aldrich - 445037

Packaging
1 g in glass bottle