(2,2,2-trichloroethoxy)phosphonoyl dichloride

• ChemBase ID: 139055
• Molecular Formular: C2H2Cl5O2P
• Molecular Mass: 266.274841
• Monoisotopic Mass: 263.82350433
• SMILES: C(C(Cl)(Cl)Cl)OP(=O)(Cl)Cl
• Canonical SMILES: ClC(COP(=O)(Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C2H2Cl5O2P/c3-2(4,5)1-9-10(6,7)8/h1H2
• InChIKey: ZBXWVOZHVCJRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,2-trichloroethoxy)phosphonoyl dichloride
• IUPAC Traditional name: 2,2,2-trichloroethoxyphosphonoyl dichloride
• Synonyms: 2,2,2-Trichloroethyl dichlorophosphate; 2,2,2-三氯乙基二氯磷酸酯

Database IDs

• CAS Number: 18868-46-7
• MDL Number: MFCD00009703
• PubChem SID: 162233306; 24854537
• PubChem CID: 87834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4638054
• LogD (pH = 7.4): 2.4638054
• Log P: 2.4638054
• Molar Refractivity: 46.2321 cm^3
• Polarizability: 18.404928 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30 °C(lit.)
• Boiling Point: 56-58 °C/0.2 mmHg(lit.)
• Flash Point: 113 °C; 235 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 23-26-27-36/37/39-45
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: CCl3CH2OP(O)Cl2

DETAILS

Sigma Aldrich - 242160

Application
Reagent for oligonucleotide and oligodeoxynucleotide synthesis.