(1-13C)ethenylbenzene

• ChemBase ID: 139744
• Molecular Formular: C8H8
• Molecular Mass: 105.14177484
• Monoisotopic Mass: 105.06595509
• SMILES: C=[13CH]c1ccccc1
• Canonical SMILES: C=[13CH]c1ccccc1
• InChI: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/i2+1
• InChIKey: PPBRXRYQALVLMV-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31124-35-3
• MDL Number: MFCD00084086
• PubChem SID: 162233992
• PubChem CID: 71310300

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

• Melting Point: -31 °C
• Boiling Point: 145-146 °C(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 0.918 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2055
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20-36/38
• Safety Statements: 23
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H332
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 2055 3/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Contains: 4-t-butylcatechol as stabilizer
• Mol. Weight: mol wt 105.14 by atom % calculation
• Linear Formula: C6H513CH=CH2

DETAILS

Sigma Aldrich - 606545

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.