2-chloro(2-13C)acetyl chloride

• ChemBase ID: 135164
• Molecular Formular: C2H2Cl2O
• Molecular Mass: 113.93533484
• Monoisotopic Mass: 112.95162488
• SMILES: [13CH2](C(=O)Cl)Cl
• Canonical SMILES: Cl[13CH2]C(=O)Cl
• InChI: InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2/i1+1
• InChIKey: VGCXGMAHQTYDJK-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro(2-^1^3C)acetyl chloride
• IUPAC Traditional name: 2-chloro(2-^1^3C)acetyl chloride
• Synonyms: Chloroacetyl chloride-2-13C; 氯乙酰氯-2-13C

Database IDs

• MDL Number: MFCD00083922
• PubChem SID: 162229439
• PubChem CID: 71309121

CALCULATED PROPERTIES

• Acid pKa: 16.745235
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.84732777
• LogD (pH = 7.4): 0.84732777
• Log P: 0.84732777
• Molar Refractivity: 21.2554 cm^3
• Polarizability: 8.409953 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -22 °C(lit.)
• Boiling Point: 105-106 °C(lit.)
• Density: 1.430 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 113.93 by atom % calculation
• Linear Formula: Cl13CH2COCl

DETAILS

Sigma Aldrich - 604097

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.