1-ethenyl(2H5)benzene

• ChemBase ID: 135045
• 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-ethenyl(^2H₅)benzene
• IUPAC Traditional name: 1-ethenyl(^2H₅)benzene
• Synonyms: Styrene-2,3,4,5,6-d5; Ethenylbenzene-d5; Cinnamene-d5; Maomin SM-d5; NSC 62785-d5; Phenethylene-d5; Phenylethene-d5; Phenylethylene-d5; Styrol-d5; Styrole-d5; Styrolene-d5; Styropol SO-d5; TTB 7302-d5; Vinylbenzene-d5; Vinylbenzol-d5; Styrene-d5; 苯乙烯-2,3,4,5,6-d5

Database IDs

• CAS Number: 5161-29-5
• MDL Number: MFCD00084183
• PubChem SID: 24881244; 162229320
• PubChem CID: 12998940

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: 13.974284 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: 0.952 g/mL at 25 °C(lit.)
• Mass Shift: M+5

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: 4-t-butylcatechol as stabilizer
• Mol. Weight: mol wt 109.08 by atom % calculation
• Linear Formula: C6D5CH=CH2

DETAILS

Sigma Aldrich - 589543

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.

Toronto Research Chemicals - S687792

Labelled Styrene (S687790). Used in the manufacturing plastics; synthetic rubber; resins; insulator.

REFERENCES

• Meyer. H.J., et al.: Arzneim.-Forsch., 19, 617 (1969)
• Pahwa, R., et al.: Vet. Hum. Toxicol., 35, 516 (1969)