phenylphosphonoyl dichloride

• ChemBase ID: 88368
• Molecular Formular: C6H5Cl2OP
• Molecular Mass: 194.983061
• Monoisotopic Mass: 193.94550677
• SMILES: P(=O)(c1ccccc1)(Cl)Cl
• Canonical SMILES: ClP(=O)(c1ccccc1)Cl
• InChI: InChI=1S/C6H5Cl2OP/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
• InChIKey: IBDMRHDXAQZJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylphosphonoyl dichloride
• IUPAC Traditional name: phosphonic dichloride, phenyl-
• Synonyms: PHENYL PHOSPHONIC DICHLORIDE; Dichlorophenylphosphine oxide; Phenylphosphonic dichloride; Benzenephosphonyl chloride; Phenyldichlorophosphine oxide; Phenylphosphonyl dichloride; Phenylphosphoryl dichloride; P,P-Dichlorophenylphosphine oxide; Phenylphosphonic dichloride; Benzenephosphonic dichloride; 苯膦氧化二氯; 苯膦酰二氯; 苯基二氯化磷

Database IDs

• CAS Number: 824-72-6
• EC Number: 212-534-3
• MDL Number: MFCD00002070
• Beilstein Number: 1072240
• PubChem SID: 24864291; 162075328; 24862310
• PubChem CID: 69990

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8198
• LogD (pH = 7.4): 2.8198
• Log P: 2.8198
• Molar Refractivity: 44.3898 cm^3
• Polarizability: 17.400133 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1-3°C; 3 °C(lit.); 3°C
• Boiling Point: 258 °C(lit.); 258°C; 258°C
• Flash Point: 204 °C; 204°C; 204°C(399°F); 399.2 °F
• Density: 1.375; 1.375 g/ml; 1.375 g/mL at 25 °C(lit.); 1.379
• Refractive Index: 1.5600; n20/D 1.559; n20/D 1.559(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3094
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-22-34; 14-34-37
• Safety Statements: 26-45; 8-26-30-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318; H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; 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: ≥90% (GC); 90%; 90+%
• Grade: technical; technical grade
• Linear Formula: C6H5POCl2

DETAILS

MP Biomedicals - 05212985

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 389560

Packaging
100, 500 mL in glass bottle

REFERENCES

• Effective reagent for the chlorinative dehydration of some heterocycles, in cases where conventional reagents such as POCl₃ or P₂O₅ fail; see, e.g.: J. Med. Chem., 14, 339 (1971):