2-chlorophenyl 2,2,2-trichloroethyl chlorophosphonate

• ChemBase ID: 139263
• Molecular Formular: C8H6Cl5O3P
• Molecular Mass: 358.370201
• Monoisotopic Mass: 355.84971908
• SMILES: c1ccc(c(c1)OP(=O)(OCC(Cl)(Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1ccccc1OP(=O)(OCC(Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C8H6Cl5O3P/c9-6-3-1-2-4-7(6)16-17(13,14)15-5-8(10,11)12/h1-4H,5H2
• InChIKey: ORLCYMQZIPSODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorophenyl 2,2,2-trichloroethyl chlorophosphonate
• IUPAC Traditional name: 2-chlorophenyl 2,2,2-trichloroethyl chlorophosphonate
• Synonyms: 2-Chlorophenyl 2,2,2-trichloroethyl chlorophosphate; 2-氯苯基 2,2,2-三氯乙基氯磷酸酯

Database IDs

• CAS Number: 59819-52-2
• EC Number: 261-939-1
• MDL Number: MFCD00040502
• Beilstein Number: 2005867
• PubChem SID: 24855733; 162233511
• PubChem CID: 108842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.338373
• LogD (pH = 7.4): 4.338373
• Log P: 4.338373
• Molar Refractivity: 71.7251 cm^3
• Polarizability: 28.429743 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.574 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.535

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥98.0% (AT)
• Grade: purum
• Empirical Formula (Hill Notation): C8H6Cl5O3P

DETAILS

Sigma Aldrich - 26033

Other Notes
Phosphorylating agent for preparing protected nucleotides 1,2