(2,2,2-tribromoethoxy)phosphonoyl dichloride

• ChemBase ID: 137051
• Molecular Formular: C2H2Br3Cl2O2P
• Molecular Mass: 399.627841
• Monoisotopic Mass: 395.67195729
• SMILES: C(C(Br)(Br)Br)OP(=O)(Cl)Cl
• Canonical SMILES: BrC(COP(=O)(Cl)Cl)(Br)Br
• InChI: InChI=1S/C2H2Br3Cl2O2P/c3-2(4,5)1-9-10(6,7)8/h1H2
• InChIKey: RGBNHRWLNSWPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,2-tribromoethoxy)phosphonoyl dichloride
• IUPAC Traditional name: 2,2,2-tribromoethoxyphosphonoyl dichloride
• Synonyms: 2,2,2-Tribromoethyl phosphorodichloridate; 2,2,2-Tribromoethyl dichlorophosphate; 2,2,2-三溴乙基二氯磷酸酯; 二氯磷酸三溴乙酯

Database IDs

• CAS Number: 53676-22-5
• MDL Number: MFCD00009702
• PubChem SID: 162231316; 24854663
• PubChem CID: 4465631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9149241
• LogD (pH = 7.4): 2.9149241
• Log P: 2.9149241
• Molar Refractivity: 54.6576 cm^3
• Polarizability: 21.994354 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36 °C(lit.)
• Boiling Point: 90-92 °C/0.4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °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: 22-26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: CBr3CH2OP(O)Cl2

DETAILS

Sigma Aldrich - 244287

Application
Reagent for oligonucleotide and oligodeoxynucleotide synthesis.