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

• ChemBase ID: 135857
• Molecular Formular: C4H5ClO3
• Molecular Mass: 138.51900968
• Monoisotopic Mass: 137.99943138
• SMILES: [13CH3][13CH2]OC(=O)C(=O)Cl
• Canonical SMILES: [13CH3][13CH2]OC(=O)C(=O)Cl
• InChI: InChI=1S/C4H5ClO3/c1-2-8-4(7)3(5)6/h2H2,1H3/i1+1,2+1
• InChIKey: OWZFULPEVHKEKS-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)ethyl 2-chloro-2-oxoacetate
• IUPAC Traditional name: (1,2-^1^3C₂)ethyl 2-chloro-2-oxoacetate
• Synonyms: Ethyl-13C2 chlorooxoacetate; 乙基-13C2 乙二酰氯酯

Database IDs

• MDL Number: MFCD08702834
• PubChem SID: 162230128
• PubChem CID: 71309446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0056134
• LogD (pH = 7.4): 1.0056134
• Log P: 1.0056134
• Molar Refractivity: 27.8148 cm^3
• Polarizability: 11.030652 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135 °C(lit.)
• Density: 1.240 g/mL at 25 °C
• Mass Shift: M+2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 138.50 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C2H5ClO3

DETAILS

Sigma Aldrich - 604216

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.