(4-chlorophenoxy)phosphonoyl dichloride

• ChemBase ID: 145742
• Molecular Formular: C6H4Cl3O2P
• Molecular Mass: 245.427521
• Monoisotopic Mass: 243.90144904
• SMILES: c1cc(ccc1OP(=O)(Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)OP(=O)(Cl)Cl
• InChI: InChI=1S/C6H4Cl3O2P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H
• InChIKey: CCZMQYGSXWZFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenoxy)phosphonoyl dichloride
• IUPAC Traditional name: 4-chlorophenoxyphosphonoyl dichloride
• Synonyms: 4-Chlorophenyl dichlorophosphinate; 4-Chlorophenyl phosphorodichloridate; p-Chlorophenyl dichlorophosphate; 4-Chlorophenyl dichlorophosphate; 4-Chlorophenyl dichlorophosphate; 4-Chlorophenyl phosphorodichloridate; 4-氯苯基二氯磷酸酯; 4-氯苯基二氯膦酸酯

Database IDs

• CAS Number: 772-79-2
• EC Number: 212-254-1
• MDL Number: MFCD00009705
• Beilstein Number: 910754
• PubChem SID: 162239944; 24854091
• PubChem CID: 69879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1506526
• LogD (pH = 7.4): 3.1506526
• Log P: 3.1506526
• Molar Refractivity: 50.86 cm^3
• Polarizability: 20.154448 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-115°C/0.9mm; 142 °C/11 mmHg(lit.)
• Flash Point: 106 °C; 106°C(222°F); 222.8 °F
• Density: 1.508; 1.508 g/mL at 25 °C(lit.)
• Refractive Index: 1.5398; n20/D 1.539(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-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: 98+%; 99%
• Linear Formula: Cl2P(O)OC6H4Cl

DETAILS

Sigma Aldrich - 235245

Packaging
5, 25 g in glass bottle
Application
Reactant for preparation of:
• Antimicrobial agents1
• Antioxidant agents2
• Antitumor agents3
• Nucleotide anti-viral prodrug4 Used as:
• Phosphorylation agent5