ethyl quinoxalin-2-yl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 129215
• Molecular Formular: C12H15N2O3PS
• Molecular Mass: 298.297861
• Monoisotopic Mass: 298.05409998
• SMILES: S=P(OCC)(OCC)Oc1nc2ccccc2nc1
• Canonical SMILES: CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC
• InChI: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
• InChIKey: JYQUHIFYBATCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl quinoxalin-2-yl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: savall
• Synonyms: O,O-diethyl O-quinoxalin-2-yl phosphorothioate; Diethquinalphion; Diethquinalphione; Quinalphos; Quinalphos; Quinalphos solution; 喹恶磷; 喹恶磷 溶液

Database IDs

• CAS Number: 13593-03-8
• EC Number: 237-031-6
• MDL Number: MFCD00078719
• Beilstein Number: 754823
• PubChem SID: 24869191; 162223512; 24899129
• PubChem CID: 26124
• Wikipedia Title: Quinalphos

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2955103
• LogD (pH = 7.4): 3.2955124
• Log P: 3.2955124
• Molar Refractivity: 77.0704 cm^3
• Polarizability: 32.16689 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 17.8 mg/L at 22 °C in water
• Apperance: Reddish brown liquid
• Melting Point: 31°C
• Flash Point: >100 °C; >212 °F; 2 °C; 35.6 °F

Safety Information

• RTECS: TF6125000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1648; 2810
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2
• Risk Statements: 11-20/21/22-36-51/53; 21-25-50/53
• Safety Statements: 16-26-36/37-61; 22-36/37-45-60-61
• GHS Pictograms: GHS02; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332-H411; H301-H312-H410
• GHS Precautionary statements: P210-P273-P280-P305 + P351 + P338; P273-P280-P301 + P310-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 1648 3/PG 2; UN 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C12H15N2O3PS

DETAILS

Sigma Aldrich - 45651

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

Sigma Aldrich - 46361

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