(2,5-dichlorophenoxy)phosphonoyl dichloride

• ChemBase ID: 151451
• Molecular Formular: C6H3Cl4O2P
• Molecular Mass: 279.872581
• Monoisotopic Mass: 277.86247669
• SMILES: c1cc(c(cc1Cl)OP(=O)(Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)OP(=O)(Cl)Cl)Cl
• InChI: InChI=1S/C6H3Cl4O2P/c7-4-1-2-5(8)6(3-4)12-13(9,10)11/h1-3H
• InChIKey: LYUNTJUPGQYMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichlorophenoxy)phosphonoyl dichloride
• IUPAC Traditional name: 2,5-dichlorophenoxyphosphonoyl dichloride
• Synonyms: 2,5-Dichlorophenyl dichlorophosphate; 2,5-Dichlorophenyl phosphorodichloridate; 2,5-二氯苯二氯磷酸酯; 2,5-二氯苯基二氯膦

Database IDs

• CAS Number: 53676-18-9
• EC Number: 258-694-8
• MDL Number: MFCD00010194
• Beilstein Number: 2118289
• PubChem SID: 162245604; 24857340
• PubChem CID: 104561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7546973
• LogD (pH = 7.4): 3.7546973
• Log P: 3.7546973
• Molar Refractivity: 55.6648 cm^3
• Polarizability: 22.164762 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38 °C(lit.)
• Boiling Point: 141 °C/9 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: 34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: Cl2P(O)OC6H3Cl2