diethyl (1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(sulfanylidene)phosphonite

• ChemBase ID: 156208
• Molecular Formular: C12H14NO4PS
• Molecular Mass: 299.282621
• Monoisotopic Mass: 299.03811556
• SMILES: CCOP(=S)(N1C(=O)c2ccccc2C1=O)OCC
• Canonical SMILES: CCOP(=S)(N1C(=O)c2c(C1=O)cccc2)OCC
• InChI: InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3
• InChIKey: MTBZIGHNGSTDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(sulfanylidene)phosphonite
• IUPAC Traditional name: ditalimfos (laptran)
• Synonyms: Ditalimfos; Ditalimfos solution; 灭菌磷; 灭菌磷 溶液

Database IDs

• CAS Number: 5131-24-8
• EC Number: 200-835-2; 225-875-8
• MDL Number: MFCD00055502
• Beilstein Number: 1542822
• PubChem SID: 24868941; 162250346
• PubChem CID: 21207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4767468
• LogD (pH = 7.4): 2.4767468
• Log P: 2.4767468
• Molar Refractivity: 77.0548 cm^3
• Polarizability: 29.605295 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: TB2050000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 1; 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 11-20/21/22-36; 38-43
• Safety Statements: 16-36/37; 36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H315-H317
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H14NO4PS

DETAILS

Sigma Aldrich - 45461

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

Sigma Aldrich - 32832

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