(1,2-13C2)ethenylbenzene

• ChemBase ID: 139743
• Molecular Formular: C8H8
• Molecular Mass: 106.13442968
• Monoisotopic Mass: 106.06930993
• SMILES: [13CH2]=[13CH]c1ccccc1
• Canonical SMILES: [13CH2]=[13CH]c1ccccc1
• InChI: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/i1+1,2+1
• InChIKey: PPBRXRYQALVLMV-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)ethenylbenzene
• IUPAC Traditional name: (1,2-^1^3C₂)ethenylbenzene
• Synonyms: Styrene-α, β-13C2; 苯乙烯-α,β-13C2

Database IDs

• MDL Number: MFCD00084088
• PubChem SID: 162233991
• PubChem CID: 71310299

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7099478
• LogD (pH = 7.4): 2.7099478
• Log P: 2.7099478
• Molar Refractivity: 35.7443 cm^3
• Polarizability: 13.950644 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-146 °C(lit.)
• Density: 0.926 g/mL at 25 °C
• Mass Shift: M+2

Product Information

• Isotopic Purity: 99 atom % 13C
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 106.13 by atom % calculation
• Linear Formula: C6H513CH=13CH2

DETAILS

Sigma Aldrich - 606596

Packaging
500 mg in ampule
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.