2-chloro-2-oxoethyl acetate

• ChemBase ID: 58294
• Molecular Formular: C4H5ClO3
• Molecular Mass: 136.5337
• Monoisotopic Mass: 135.9927217
• SMILES: C(=O)(COC(=O)C)Cl
• Canonical SMILES: CC(=O)OCC(=O)Cl
• InChI: InChI=1S/C4H5ClO3/c1-3(6)8-2-4(5)7/h2H2,1H3
• InChIKey: HZDNNJABYXNPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-oxoethyl acetate
• IUPAC Traditional name: 2-chloro-2-oxoethyl acetate
• Synonyms: 2-Chloro-2-oxoethyl acetate; Acetoxyacetyl chloride; 2-Chloro-2-oxoethyl acetate; (Chlorocarbonyl)methyl acetate; Acetoxyacetyl chloride; 乙酰氧基乙酰氯

Database IDs

• CAS Number: 13831-31-7
• EC Number: 237-542-4
• MDL Number: MFCD00011535
• PubChem SID: 162063057; 24858248
• PubChem CID: 26297

CALCULATED PROPERTIES

• Acid pKa: 17.139675
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.06613871
• LogD (pH = 7.4): -0.06613871
• Log P: -0.06613871
• Molar Refractivity: 27.3559 cm^3
• Polarizability: 11.023634 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55 °C/12 mmHg(lit.); 55°C/12mm
• Flash Point: 159.8 °F; 71 °C; 71°C
• Density: 1.27; 1.27 g/mL at 25 °C(lit.); 1.270
• Refractive Index: 1.4271; 1.428; n20/D 1.428(lit.)

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34-36/37
• Safety Statements: 23-26-27-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-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 3265 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Linear Formula: CH3CO2CH2COCl

DETAILS

Sigma Aldrich - 302368

Packaging
5, 25 g in glass bottle