methyl 3-chloro-3-oxopropanoate

• ChemBase ID: 92317
• Molecular Formular: C4H5ClO3
• Molecular Mass: 136.5337
• Monoisotopic Mass: 135.9927217
• SMILES: O(C(=O)CC(=O)Cl)C
• Canonical SMILES: COC(=O)CC(=O)Cl
• InChI: InChI=1S/C4H5ClO3/c1-8-4(7)2-3(5)6/h2H2,1H3
• InChIKey: UTBCRHAMJFMIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-3-oxopropanoate
• IUPAC Traditional name: methyl 3-chloro-3-oxopropanoate
• Synonyms: Methyl 3-chloro-3-oxopropionate; Malonic acid monomethyl ester chloride; Methyl malonyl chloride 97%; Methyl chloroformylacetate; Methyl malonyl chloride; Methyl 3-chloro-3-oxopropionate; Methyl malonyl chloride; 丙二酸甲酯酰氯; 甲基丙二酰氯; 3-氯-3-氧代丙酸甲酯; 丙二酸甲酯酰氯

Database IDs

• CAS Number: 37517-81-0
• EC Number: 253-540-6
• MDL Number: MFCD00013657
• Beilstein Number: 1754078
• PubChem SID: 24882597; 24850046; 162079015
• PubChem CID: 123460

CALCULATED PROPERTIES

• Acid pKa: 8.279275
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34738556
• LogD (pH = 7.4): 0.29427987
• Log P: 0.34810644
• Molar Refractivity: 27.6154 cm^3
• Polarizability: 11.0220785 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 57-59 °C/12 mmHg(lit.); 57-59°C/12mm; 58°C/12mm
• Flash Point: 176 °F; 80 °C; 80°C; 80°C(176°F)
• Density: 1.27; 1.273; 1.273 g/mL at 25 °C(lit.)
• Refractive Index: 1.4325; n20/D 1.432; n20/D 1.432(lit.)

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-34; 34-36/37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); 97%
• Grade: purum
• Linear Formula: CH3OCOCH2COCl

DETAILS

Sigma Aldrich - 164011

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 63406

Caution
may discolor to yellow on storage