methyl 2-chloro-3-oxopentanoate

• ChemBase ID: 139250
• Molecular Formular: C6H9ClO3
• Molecular Mass: 164.58686
• Monoisotopic Mass: 164.02402183
• SMILES: CCC(=O)C(C(=O)OC)Cl
• Canonical SMILES: CCC(=O)C(C(=O)OC)Cl
• InChI: InChI=1S/C6H9ClO3/c1-3-4(8)5(7)6(9)10-2/h5H,3H2,1-2H3
• InChIKey: HQKDHMCNAMQTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3-oxopentanoate
• IUPAC Traditional name: methyl 2-chloro-3-oxopentanoate
• Synonyms: methyl 2-chloro-3-oxopentanoate; 2-Cl-PEM; Methyl 2-chloro-2-propionylacetate; Methyl 2-chloro-3-oxovalerate; 2-氯-2-丙酰基乙酸甲酯; 2-氯-3-氧戊酸甲酯

Database IDs

• CAS Number: 114192-09-5
• MDL Number: MFCD00671584
• Beilstein Number: 6591955
• PubChem SID: 162233498; 24846824
• PubChem CID: 545096

CALCULATED PROPERTIES

• Acid pKa: 8.477586
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7172482
• LogD (pH = 7.4): 1.6828518
• Log P: 1.4843715
• Molar Refractivity: 36.3241 cm^3
• Polarizability: 14.59511 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77-79 °C/13 hPa(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.199 g/mL at 20 °C(lit.)
• Hydrophobicity(logP): 0.846

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥93% (GC); 95%
• Grade: produced by Wacker
• Linear Formula: CH3CH2COCHClCOOCH3

DETAILS

Sigma Aldrich - 10876

Other Notes
prices for bulk quantities on request