ethyl 2-chloro(1,2-13C2)acetate

• ChemBase ID: 168467
• Molecular Formular: C4H7ClO2
• Molecular Mass: 124.53548968
• Monoisotopic Mass: 124.02016682
• SMILES: [13C](=O)([13CH2]Cl)OCC
• Canonical SMILES: CCO[13C](=O)[13CH2]Cl
• InChI: InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i3+1,4+1
• InChIKey: VEUUMBGHMNQHGO-CQDYUVAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro(1,2-^1^3C₂)acetate
• IUPAC Traditional name: ethyl 2-chloro(1,2-^1^3C₂)acetate
• Synonyms: 2-Chloro-acetic Acid Ethyl Ester-13C2; (Ethoxycarbonyl)methyl-13C2 Chloride; 2-Chloroacetic Acid-13C2 Ethyl Ester; Ethyl 2-Monochloroacetate-13C2; Ethyl Chloracetate-13C2; Ethyl α-Chloroacetate-13C2; NSC 8833-13C2; Ethyl Chloroacetate-13C2

Database IDs

• PubChem SID: 162262599
• PubChem CID: 71316552

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8167001
• LogD (pH = 7.4): 0.8167001
• Log P: 0.8167001
• Molar Refractivity: 26.9146 cm^3
• Polarizability: 10.801626 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - E901782

Reagent used in the preparation of carbon labelled heterocycles.