1-(2H3)ethenyl(2H5)benzene

• ChemBase ID: 135412
• 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-(^2H₃)ethenyl(^2H₅)benzene
• IUPAC Traditional name: 1-(^2H₃)ethenyl(^2H₅)benzene
• Synonyms: Octadeuterostyrene; Styrene-d8; Styrene-d; Ethenylbenzene-d8; Cinnamene-d8; Maomin SM-d8; NSC 62785-d8; Perdeuterated Styrene; Perdeuteriostyrene; Phenethylene-d8; Phenylethene-d8; Phenylethylene-d8; Styrol-d8; Styrole-d8; Styrolene-d8; Styropol SO-d8; TTB 7302-d8; Vinylbenzene-d8; Vinylbenzol-d8; Styrene-d8; 八氘代苯乙烯; 苯乙烯-d8

Database IDs

• CAS Number: 19361-62-7
• EC Number: 242-995-6
• MDL Number: MFCD00044231
• Beilstein Number: 2327045
• PubChem SID: 162229686; 24860526
• PubChem CID: 88025

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

• Apperance: Liquid, Ampouled under argon
• Melting Point: -31 °C
• Boiling Point: 145-146 °C(lit.); 50-51°C/25mm
• Flash Point: 31 °C; 31°C(88°F); 87.8 °F
• Density: 0.979; 0.979 g/mL at 25 °C(lit.)
• Refractive Index: 1.5445; n20/D 1.5445(lit.)
• Mass Shift: M+8

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2055; UN2055
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-36/38
• Safety Statements: 23
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H332; H226-H332-H315-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A; P305 + P351 + P338
• RID/ADR: UN 2055 3/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: ≥98 atom % D; 98 atom % D
• Contains: 4-t-butylcatechol as stabilizer
• Mol. Weight: mol wt 112.04 by atom % calculation
• Linear Formula: C6D5CD=CD2

DETAILS

Sigma Aldrich - 338222

Packaging
1, 5 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.

Toronto Research Chemicals - S687793

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)