diphenyl (13C)carbonate

• ChemBase ID: 135369
• Molecular Formular: C13H10O3
• Molecular Mass: 215.20935484
• Monoisotopic Mass: 215.06634902
• SMILES: c1ccc(cc1)O[13C](=O)Oc1ccccc1
• Canonical SMILES: O=[13C](Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H/i13+1
• InChIKey: ROORDVPLFPIABK-KCKQSJSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl (^1^3C)carbonate
• IUPAC Traditional name: diphenyl (^1^3C)carbonate
• Synonyms: Diphenyl carbonate-13C; 碳酸二苯酯-13C

Database IDs

• MDL Number: MFCD01075594
• PubChem SID: 162229643
• PubChem CID: 71309246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8577564
• LogD (pH = 7.4): 3.8577564
• Log P: 3.8577564
• Molar Refractivity: 58.5916 cm^3
• Polarizability: 23.172132 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82 °C(lit.)
• Boiling Point: 301-302 °C(lit.)
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 215.21 by atom % calculation
• Linear Formula: (C6H5O)213CO

DETAILS

Sigma Aldrich - 606464

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.