ethyl 2-chloro-3-oxobutanoate

• ChemBase ID: 89853
• Molecular Formular: C6H9ClO3
• Molecular Mass: 164.58686
• Monoisotopic Mass: 164.02402183
• SMILES: O(CC)C(=O)C(C(=O)C)Cl
• Canonical SMILES: CCOC(=O)C(C(=O)C)Cl
• InChI: InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
• InChIKey: RDULEYWUGKOCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-chloro-3-oxobutanoate
• Synonyms: ETHYL α-CHLOROACETOACETATE; 2-Chloroacetoacetic acid ethyl ester; Ethyl 2-chloro-3-oxobutanoate; Ethyl 2-chloro-3-oxobutyrate; Ethyl 2-chloroacetoacetate; Ethyl 2-chloroacetoacetate; 2-Cl-ACE; 2-氯乙酰乙酸乙酯

Database IDs

• CAS Number: 609-15-4
• EC Number: 210-180-4
• MDL Number: MFCD00009141
• Beilstein Number: 774278
• PubChem SID: 24846843; 162076708; 24853675; 24894339
• PubChem CID: 11858

CALCULATED PROPERTIES

• Acid pKa: 8.195282
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1397699
• LogD (pH = 7.4): 1.0762078
• Log P: 1.1406437
• Molar Refractivity: 36.4458 cm^3
• Polarizability: 14.595107 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-80°C
• Boiling Point: 107 °C/14 mmHg(lit.); 107°C/14mm; 200°C
• Flash Point: 129.2 °F; 54 °C; 54°C; 82°C(180°F)
• Density: 1.182; 1.19 g/mL at 25 °C(lit.); 1.190
• Refractive Index: 1.4410; 1.4425; n20/D 1.441(lit.); n20/D 1.442

Safety Information

• Storage Warning: Corrosive/Flammable/Harmful/Irritant/Air Sensitive/Lachrymatory/Store under Argon
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2920
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-22-34-52/53; 22-36/37/38; R:22
• Safety Statements: 16-26-36/37/39-45-61; 23-26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H314; H301-H315-H319-H335-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-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 2920 8/PG 2

Product Information

• Purity: ≥90% (GC); ≥96% (GC); 95%; 96%; 97%
• Grade: produced by Wacker; technical
• Linear Formula: CH3COCHClCOOC2H5

DETAILS

MP Biomedicals - 05202713

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 10895

Other Notes
prices for bulk quantities on request
Packaging
1 kg in glass bottle

Sigma Aldrich - E16902

Packaging
100, 500 g in glass bottle