methyl 3,5,6-trichloropyridin-2-yl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 157863
• Molecular Formular: C7H7Cl3NO3PS
• Molecular Mass: 322.533141
• Monoisotopic Mass: 320.89498376
• SMILES: COP(=S)(OC)Oc1c(cc(c(n1)Cl)Cl)Cl
• Canonical SMILES: COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC
• InChI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
• InChIKey: HRBKVYFZANMGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5,6-trichloropyridin-2-yl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: tumar
• Synonyms: Chlorpyrifos-methyl solution; Chlorpyrifos-methyl; 甲基毒死蜱 溶液; 甲基毒死蜱

Database IDs

• CAS Number: 5598-13-0
• EC Number: 227-011-5; 200-835-2
• MDL Number: MFCD00055310
• Beilstein Number: 1541078
• PubChem SID: 24868871; 24869447; 162251999
• PubChem CID: 21803

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0707026
• LogD (pH = 7.4): 4.0707026
• Log P: 4.0707026
• Molar Refractivity: 69.4996 cm^3
• Polarizability: 27.860004 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F; 2 °C; 35.6 °F

Safety Information

• RTECS: TG0700000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 1648; 3077
• German water hazard class: 2
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 43-50/53
• Safety Statements: 16-36/37; 36/37-60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H317-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P273-P280-P501
• 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 1648 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H7Cl3NO3PS

DETAILS

Sigma Aldrich - 45831

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

Sigma Aldrich - 45396

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