(2H3)ethenylbenzene

• ChemBase ID: 150248
• Molecular Formular: C8H8
• Molecular Mass: 104.14912
• Monoisotopic Mass: 104.06260026
• SMILES: C=Cc1ccccc1
• 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: (^2H₃)ethenylbenzene
• IUPAC Traditional name: (^2H₃)ethenylbenzene
• Synonyms: Styrene-α, β, β-d3; 苯乙烯-α,β,β-d3

Database IDs

• CAS Number: 3814-93-5
• MDL Number: MFCD00084182
• PubChem SID: 24874457; 162244409
• PubChem CID: 10855399

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: 13.954512 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: 0.935 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.546(lit.)
• Mass Shift: M+3

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: 98 atom % D
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 107.17 by atom % calculation
• Linear Formula: C6H5CD=CD2

DETAILS

Sigma Aldrich - 524999

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.