1-chloroethyl ethyl carbonate

• ChemBase ID: 152051
• Molecular Formular: C5H9ClO3
• Molecular Mass: 152.57616
• Monoisotopic Mass: 152.02402183
• SMILES: CCOC(=O)OC(C)Cl
• Canonical SMILES: CCOC(=O)OC(Cl)C
• InChI: InChI=1S/C5H9ClO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3
• InChIKey: YVRGKFXJZCTTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroethyl ethyl carbonate
• IUPAC Traditional name: 1-chloroethyl ethyl carbonate
• Synonyms: 1-Chloroethyl ethyl carbonate; 1-Chloroethyl ethyl carbonate; (1-chloroethyl) ethyl carbonate; 1-氯乙基碳酸乙酯

Database IDs

• CAS Number: 50893-36-2
• EC Number: 256-832-1
• MDL Number: MFCD00040523
• Beilstein Number: 3536477
• PubChem SID: 24853793; 162246196
• PubChem CID: 162095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7419373
• LogD (pH = 7.4): 1.7419373
• Log P: 1.7419373
• Molar Refractivity: 33.2667 cm^3
• Polarizability: 13.385941 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159-161 °C(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 1.136 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.413
• Hydrophobicity(logP): 1.773

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-28
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%
• Linear Formula: CH3CH2OCOOCHClCH3

DETAILS

Sigma Aldrich - 23030

Other Notes
Protecting group reagent for introducing the acid-cleavable 1-(ethoxycarbonyloxy)ethyl group in acids, phenols and amines; in pharmaceuticals, the 1-(ethoxycarbonyloxy)ethyl derivatives serve as masked products which are hydrolyzed in plasma1,2,3
Packaging
250 mL in glass bottle