(E)-(2-2H1)ethenylbenzene

• ChemBase ID: 137312
• 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: (E)-(2-^2H₁)ethenylbenzene
• IUPAC Traditional name: (E)-(2-^2H₁)ethenylbenzene
• Synonyms: trans-Styrene-(β)-d; 反式-苯乙烯-(β)-d

Database IDs

• CAS Number: 6911-81-5
• MDL Number: MFCD02093778
• PubChem SID: 24874414; 162231576
• PubChem CID: 16689236

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: 13.951397 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-51 °C/25 mmHg(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 0.917 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.546(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2055
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2055 3/PG 3

Product Information

• Isotopic Purity: 94 atom % D
• Contains: hydroquinone-d6 as stabilizer
• Linear Formula: C6H5CH=CHD

DETAILS

Sigma Aldrich - 524468

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.