(1-13C)propanoyl chloride

• ChemBase ID: 135238
• Molecular Formular: C3H5ClO
• Molecular Mass: 93.51685484
• Monoisotopic Mass: 93.0062473
• SMILES: CC[13C](=O)Cl
• Canonical SMILES: CC[13C](=O)Cl
• InChI: InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3/i3+1
• InChIKey: RZWZRACFZGVKFM-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)propanoyl chloride
• IUPAC Traditional name: (1-^1^3C)propanoyl chloride
• Synonyms: Propionyl chloride-1-13C; 丙酰氯-1-13C

Database IDs

• MDL Number: MFCD00190355
• PubChem SID: 162229513
• PubChem CID: 12214090

CALCULATED PROPERTIES

• Acid pKa: 19.905334
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0105197
• LogD (pH = 7.4): 1.0105197
• Log P: 1.0105197
• Molar Refractivity: 21.1291 cm^3
• Polarizability: 8.256541 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -94 °C(lit.)
• Boiling Point: 77-79 °C(lit.)
• Density: 1.076 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 93.51 by atom % calculation
• Linear Formula: CH3CH213COCl

DETAILS

Sigma Aldrich - 606898

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.