methyl 2,2-dichloro(1-13C)acetate

• ChemBase ID: 136031
• Molecular Formular: C3H4Cl2O2
• Molecular Mass: 143.96131484
• Monoisotopic Mass: 142.96218957
• SMILES: CO[13C](=O)C(Cl)Cl
• Canonical SMILES: CO[13C](=O)C(Cl)Cl
• InChI: InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3/i3+1
• InChIKey: HKMLRUAPIDAGIE-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dichloro(1-^1^3C)acetate
• IUPAC Traditional name: methyl 2,2-dichloro(1-^1^3C)acetate
• Synonyms: Methyl dichloroacetate-1-13C; 二氯乙酸甲酯-1-13C

Database IDs

• MDL Number: MFCD08702835
• PubChem SID: 162230302
• PubChem CID: 71309552

CALCULATED PROPERTIES

• Acid pKa: 19.562387
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2040766
• LogD (pH = 7.4): 1.2040766
• Log P: 1.2040766
• Molar Refractivity: 27.3886 cm^3
• Polarizability: 10.965886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -52 °C(lit.)
• Boiling Point: 143 °C(lit.)
• Density: 1.390 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 143.95 by atom % calculation
• Linear Formula: Cl2C13COOCH3

DETAILS

Sigma Aldrich - 604291

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.