ethyl N-(2-{[diethoxy(sulfanylidene)-λ5-phosphanyl]sulfanyl}acetyl)-N-methylcarbamate

• ChemBase ID: 156286
• Molecular Formular: C10H20NO5PS2
• Molecular Mass: 329.373261
• Monoisotopic Mass: 329.05205138
• SMILES: CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
• Canonical SMILES: CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C
• InChI: InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3
• InChIKey: KLGMSAOQDHLCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2-{[diethoxy(sulfanylidene)-λ^5-phosphanyl]sulfanyl}acetyl)-N-methylcarbamate
• IUPAC Traditional name: mecarbam
• Synonyms: Mecarbam; 灭蚜磷

Database IDs

• CAS Number: 2595-54-2
• EC Number: 219-993-9
• MDL Number: MFCD00129669
• Beilstein Number: 1888011
• PubChem SID: 24862484; 162250424
• PubChem CID: 17434

CALCULATED PROPERTIES

• Acid pKa: 14.6399765
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0199835
• LogD (pH = 7.4): 2.0199835
• Log P: 2.0199835
• Molar Refractivity: 80.7718 cm^3
• Polarizability: 32.38724 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: FB3850000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P312-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H20NO5PS2

DETAILS

Sigma Aldrich - 36515

Legal Information
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