2,2,2-trichloro-2H-1,3,2λ5-benzodioxaphosphole

• ChemBase ID: 301844
• Molecular Formular: C6H4Cl3O2P
• Molecular Mass: 245.427521
• Monoisotopic Mass: 243.90144904
• SMILES: c1ccc2c(c1)OP(O2)(Cl)(Cl)Cl
• Canonical SMILES: ClP1(Cl)(Cl)Oc2c(O1)cccc2
• InChI: InChI=1S/C6H4Cl3O2P/c7-12(8,9)10-5-3-1-2-4-6(5)11-12/h1-4H
• InChIKey: PHDTZFMTDQJSSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-2H-1,3,2λ^5-benzodioxaphosphole
• IUPAC Traditional name: 2,2,2-trichloro-1,3,2λ^5-benzodioxaphosphole
• Synonyms: Catechyl phosphorus trichloride; 2,2,2-Trichloro-1,3,2-benzodioxaphosphole; 1,2-Phenylene phosphorotrichloridite; 1,2-亚苯基-三次氯酸化膦

Database IDs

• CAS Number: 2007-97-8
• EC Number: 217-913-7
• MDL Number: MFCD00014578
• Beilstein Number: 743959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9037
• LogD (pH = 7.4): 3.9037
• Log P: 3.9037
• Molar Refractivity: 51.1999 cm^3
• Polarizability: 20.235058 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-58°C
• Boiling Point: 102-104°C/2mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 94%

REFERENCES

• Reagent for conversion of carboxylic acids and esters to acyl chlorides, carbonyl compounds to gem-dichlorides and amides to nitriles: Chem. Ber., 96, 1387 (1963).
• Superior to P₂O₅ for conversion of medium-ring ketones to 1-chlorocycloalkenes: Chem. Ber., 99, 1414 (1966).