ethyl 4-nitrophenyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 128825
• Molecular Formular: C10H14NO5PS
• Molecular Mass: 291.260621
• Monoisotopic Mass: 291.03303018
• SMILES: S=P(Oc1ccc(cc1)[N+](=O)[O-])(OCC)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: ethyl 4-nitrophenyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: vitrex
• Synonyms: Parathion-ethyl solution; Parathion solution; E605; Parathion; Ethylparathione; O,O-Diethyl O-(4-nitrophenyl) phosphorothioate; Parathion-ethyl; Parathion; 乙基对硫磷 溶液; 对硫磷 溶液; O,O-二乙基 O-(4-硝基苯基)硫代磷酸酯; 乙基对硫磷; 对硫磷

Database IDs

• CAS Number: 56-38-2
• EC Number: 200-271-7
• MDL Number: MFCD00036219
• Beilstein Number: 8912188
• PubChem SID: 24869345; 24869108; 24872582; 162223129
• PubChem CID: 991
• CHEBI ID: 27928
• CHEMBL: 261919
• Chemspider ID: 13844817
• KEGG ID: C06604
• Unique Ingredient Identifier: 61G466064D
• Wikipedia Title: Parathion

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: 28.365414 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 24 mg/L in water; high solubilityin xylene and butanol
• Apperance: White crystals (pure form)
• Melting Point: 6°C
• Flash Point: -.4 °F; 120 °C; -18 °C; 248 °F

Safety Information

• RTECS: TF4550000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Highly toxic (T+); Harmful (Xn)
• UN Number: 1145; 3278
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 1; 2
• Risk Statements: 11-38-50/53-65-67; 24-26/28-48/25-50/53; R24, R26/28, R48/25, R50/53
• Safety Statements: 16-61-62; 28-36/37-45-60-61; S28, S36/37, S45, S60, S61
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410; H300-H311-H330-H372-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501; P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1145 3/PG 2; UN 3278 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in cyclohexane
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Empirical Formula (Hill Notation): C10H14NO5PS

DETAILS

Sigma Aldrich - 45607

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

Sigma Aldrich - 45890

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