methyl 2-chloro-3-oxobutanoate

• ChemBase ID: 150350
• Molecular Formular: C5H7ClO3
• Molecular Mass: 150.56028
• Monoisotopic Mass: 150.00837176
• SMILES: CC(=O)C(C(=O)OC)Cl
• Canonical SMILES: COC(=O)C(C(=O)C)Cl
• InChI: InChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3
• InChIKey: GYQRIAVRKLRQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3-oxobutanoate
• IUPAC Traditional name: methyl 2-chloro-3-oxobutanoate
• Synonyms: Methyl 2-chloroacetoacetate; 2-氯乙酰乙酸甲酯

Database IDs

• CAS Number: 4755-81-1
• EC Number: 225-286-6
• MDL Number: MFCD00008757
• PubChem SID: 24851080; 162244511
• PubChem CID: 107332

CALCULATED PROPERTIES

• Acid pKa: 8.436076
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0166667
• LogD (pH = 7.4): 0.97897005
• Log P: 0.7838357
• Molar Refractivity: 31.6972 cm^3
• Polarizability: 12.789502 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -33--32.7 °C(lit.)
• Boiling Point: 137 °C(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 1.236 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Linear Formula: CH3COCH(Cl)CO2CH3

DETAILS

Sigma Aldrich - 183911

Packaging
25 g in glass bottle