4-bromo-2,5-dichlorophenyl methyl phenyl(sulfanylidene)phosphonite

• ChemBase ID: 156755
• Molecular Formular: C13H10BrCl2O2PS
• Molecular Mass: 412.066061
• Monoisotopic Mass: 409.86995455
• SMILES: COP(=S)(c1ccccc1)Oc1cc(c(cc1Cl)Br)Cl
• Canonical SMILES: COP(=S)(c1ccccc1)Oc1cc(Cl)c(cc1Cl)Br
• InChI: InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3
• InChIKey: CVRALZAYCYJELZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dichlorophenyl methyl phenyl(sulfanylidene)phosphonite
• IUPAC Traditional name: leptophos
• Synonyms: O-(4-Bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate; Leptophos; O-(4-溴-2,5-二氯苯基) O-甲基苯基硫代膦酸酯; 对溴磷

Database IDs

• CAS Number: 21609-90-5
• EC Number: 244-472-8
• MDL Number: MFCD00128037
• Beilstein Number: 2152663
• PubChem SID: 24899271; 162250892; 24860164
• PubChem CID: 30709

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.1779
• LogD (pH = 7.4): 6.1779
• Log P: 6.1779
• Molar Refractivity: 91.2119 cm^3
• Polarizability: 36.397892 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 71-73 °C
• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: TB1720000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3464
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-25-39/25-50/53
• Safety Statements: 25-36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H370-H410
• GHS Precautionary statements: P260-P273-P280-P301 + P310-P307 + P311-P501; P260-P273-P307 + P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3464 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C13H10BrCl2O2PS

DETAILS

Sigma Aldrich - 33366

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