bis(2-chloroethyl) methylphosphonate

• ChemBase ID: 151465
• Molecular Formular: C5H11Cl2O3P
• Molecular Mass: 221.018801
• Monoisotopic Mass: 219.9822862
• SMILES: CP(=O)(OCCCl)OCCCl
• Canonical SMILES: ClCCOP(=O)(OCCCl)C
• InChI: InChI=1S/C5H11Cl2O3P/c1-11(8,9-4-2-6)10-5-3-7/h2-5H2,1H3
• InChIKey: IPTIBLAAEZFRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloroethyl) methylphosphonate
• IUPAC Traditional name: bis(2-chloroethyl) methylphosphonate
• Synonyms: Bis(2-chloroethyl) methylphosphonate; 双(2-氯乙基)甲基膦酸酯

Database IDs

• CAS Number: 2799-58-8
• MDL Number: MFCD00010357
• PubChem SID: 162245618; 24858444
• PubChem CID: 5018110

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.263206
• LogD (pH = 7.4): 1.263206
• Log P: 1.263206
• Molar Refractivity: 44.8292 cm^3
• Polarizability: 18.532293 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-125 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.344 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: CH3P(O)(OCH2CH2Cl)2

DETAILS

Sigma Aldrich - 305634

Packaging
1 g in glass bottle