dimethyl chlorophosphonate

• ChemBase ID: 148822
• Molecular Formular: C2H6ClO3P
• Molecular Mass: 144.494001
• Monoisotopic Mass: 143.97430836
• SMILES: COP(=O)(OC)Cl
• Canonical SMILES: COP(=O)(OC)Cl
• InChI: InChI=1S/C2H6ClO3P/c1-5-7(3,4)6-2/h1-2H3
• InChIKey: NGFFLHMFSINFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl chlorophosphonate
• IUPAC Traditional name: dimethyl chlorophosphonate
• Synonyms: Dimethyl phosphorochloridate; Dimethyl chlorophosphate; 二甲基磷酰氯; O,O-二甲基磷酰氯

Database IDs

• CAS Number: 813-77-4
• MDL Number: MFCD00117904
• PubChem SID: 24867405; 162242996
• PubChem CID: 101863

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5012139
• LogD (pH = 7.4): 0.5012139
• Log P: 0.5012139
• Molar Refractivity: 27.1882 cm^3
• Polarizability: 11.256839 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C/25 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.34 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.413(lit.)

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2927
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28-34
• Safety Statements: 7/9-26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H314-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2927 6.1/PG 1

Product Information

• Purity: 96%
• Linear Formula: (CH3O)2P(O)Cl

DETAILS

Sigma Aldrich - 437891

Packaging
5, 25 mL in glass bottle