(2-13C)ethenylbenzene

• ChemBase ID: 139745
• Molecular Formular: C8H8
• Molecular Mass: 105.14177484
• Monoisotopic Mass: 105.06595509
• SMILES: [13CH2]=Cc1ccccc1
• Canonical SMILES: [13CH2]=Cc1ccccc1
• InChI: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/i1+1
• InChIKey: PPBRXRYQALVLMV-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00084087
• PubChem SID: 162233993
• PubChem CID: 12998936

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.)
• Flash Point: 32 °C; 89.6 °F
• Density: 0.918 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• German water hazard class: 2
• Risk Statements: 20
• Safety Statements: 23
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H332
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Contains: 4-tert-Butylcatechol as stabilizer
• Mol. Weight: mol wt 105.14 by atom % calculation
• Linear Formula: C6H5CH=13CH2

DETAILS

Sigma Aldrich - 606588

Packaging
1 g 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.