ethenyl 2-chloroacetate

• ChemBase ID: 152779
• Molecular Formular: C4H5ClO2
• Molecular Mass: 120.5343
• Monoisotopic Mass: 119.99780708
• SMILES: C=COC(=O)CCl
• Canonical SMILES: ClCC(=O)OC=C
• InChI: InChI=1S/C4H5ClO2/c1-2-7-4(6)3-5/h2H,1,3H2
• InChIKey: XJELOQYISYPGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethenyl 2-chloroacetate
• IUPAC Traditional name: ethenyl 2-chloroacetate
• Synonyms: Vinyl chloroacetate; Chloroacetic acid vinyl ester; 氯乙酸乙烯酯; 氯代醋酸乙烯酯

Database IDs

• CAS Number: 2549-51-1
• EC Number: 219-834-3
• MDL Number: MFCD00045275
• Beilstein Number: 1745172; 1741679
• PubChem SID: 24854789; 162246922
• PubChem CID: 82156

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9645665
• LogD (pH = 7.4): 0.9645665
• Log P: 0.9645665
• Molar Refractivity: 25.8582 cm^3
• Polarizability: 10.547763 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136°C
• Flash Point: 51°C(123°F)
• Density: 1.190; 1.192 g/mL at 20 °C
• Refractive Index: 1.4435; n20/D 1.444

Safety Information

• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2589; UN2589
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 10-22-34; 10-23/24/25-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H314-H318-H226; H302-H314
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-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 2589 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%; 99%, stab. with 4-methoxyphenol
• Contains: ~0.01% hydroquinone monomethyl ether as stabilizer
• Linear Formula: ClCH2COOCH=CH2

DETAILS

Sigma Aldrich - 24616

Other Notes
Used for the enzyme-catalyzed, regioselective acylation of carbohydrates1
Packaging
50 mL in glass bottle