1-[(1-2H)ethenyl](2H5)benzene

• ChemBase ID: 137409
• Molecular Formular: C8H8
• Molecular Mass: 104.14912
• Monoisotopic Mass: 104.06260026
• SMILES: c1ccc(cc1)C=C
• Canonical SMILES: C=Cc1ccccc1
• InChI: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
• InChIKey: PPBRXRYQALVLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-^2H)ethenyl](^2H₅)benzene
• IUPAC Traditional name: 1-[(1-^2H)ethenyl](^2H₅)benzene
• Synonyms: Styrene-α,2,3,4,5,6-d6; 苯乙烯-α,2,3,4,5,6-d6

Database IDs

• CAS Number: 217501-55-8
• MDL Number: MFCD02093779
• PubChem SID: 162231672
• PubChem CID: 11788275

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: 13.976519 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: 31 °C; 87.8 °F
• Density: 0.961 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)
• Mass Shift: M+6

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

• Isotopic Purity: 98 atom % D
• Contains: hydroquinone-d6 as inhibitor
• Linear Formula: C6D5CD=CH2

DETAILS

Sigma Aldrich - 524476

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.