(1,2,3-13C3)propanoyl chloride

• ChemBase ID: 135239
• Molecular Formular: C3H5ClO
• Molecular Mass: 95.50216451
• Monoisotopic Mass: 95.01295697
• SMILES: [13CH3][13CH2][13C](=O)Cl
• Canonical SMILES: [13CH3][13CH2][13C](=O)Cl
• InChI: InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3/i1+1,2+1,3+1
• InChIKey: RZWZRACFZGVKFM-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)propanoyl chloride
• IUPAC Traditional name: (1,2,3-^1^3C₃)propanoyl chloride
• Synonyms: Propionyl chloride-13C3; 丙酰氯-13C3

Database IDs

• MDL Number: MFCD00190356
• PubChem SID: 162229514
• PubChem CID: 71309168

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: 1.100 g/mL at 25 °C
• Mass Shift: M+3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 95.47 by atom % calculation
• Linear Formula: 13CH313CH213COCl

DETAILS

Sigma Aldrich - 604178

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.