(2H5)ethyl 4-nitrophenyl (2H5)ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 157043
• Molecular Formular: C10H14NO5PS
• Molecular Mass: 291.260621
• Monoisotopic Mass: 291.03303018
• SMILES: CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC
• Canonical SMILES: CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC
• InChI: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
• InChIKey: LCCNCVORNKJIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)ethyl 4-nitrophenyl (^2H₅)ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: (^2H₅)ethyl 4-nitrophenyl (^2H₅)ethoxy(sulfanylidene)phosphonite
• Synonyms: O,O-Diethyl-d10 O-(4-nitrophenyl) phosphorothioate; Parathion-ethyl-d10

Database IDs

• CAS Number: 350820-04-1
• MDL Number: MFCD00209773
• PubChem SID: 162251180
• PubChem CID: 71312394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3152065
• LogD (pH = 7.4): 3.3152065
• Log P: 3.3152065
• Molar Refractivity: 72.6892 cm^3
• Polarizability: 28.364758 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 120 °C; 248 °F
• Mass Shift: M+10

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 3278
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 24-26/28-48/25-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H330-H372-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• RID/ADR: UN 3278 6.1/PG 1

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10D10H4NO5PS

DETAILS

Sigma Aldrich - 33452

Legal Information
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