1-[tris(2H5)phenyl(2H2)buta-1,3-dien-1-yl](2H5)benzene

• ChemBase ID: 134967
• Molecular Formular: C28H22
• Molecular Mass: 358.47428
• Monoisotopic Mass: 358.1721507
• SMILES: c1ccc(cc1)/C(=C/C=C(/c1ccccc1)\c1ccccc1)/c1ccccc1
• Canonical SMILES: c1ccc(cc1)/C(=C/C=C(/c1ccccc1)\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C28H22/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H
• InChIKey: KLCLIOISYBHYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[tris(^2H₅)phenyl(^2H₂)buta-1,3-dien-1-yl](^2H₅)benzene
• IUPAC Traditional name: 1-[tris(^2H₅)phenyl(^2H₂)buta-1,3-dien-1-yl](^2H₅)benzene
• Synonyms: 1,1,4,4-Tetraphenyl-1,3-butadiene-d22; 1,1,4,4-四苯基-1,3-丁二烯-d22

Database IDs

• CAS Number: 1173023-81-8
• MDL Number: MFCD04118294
• PubChem SID: 162229242
• PubChem CID: 71309013

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.7067
• LogD (pH = 7.4): 7.7067
• Log P: 7.7067
• Molar Refractivity: 138.9368 cm^3
• Polarizability: 46.520496 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 207-209 °C
• Mass Shift: M+22

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 380.40 by atom % calculation
• Linear Formula: (C6D5)2C=CDCD=C(C6D5)2

DETAILS

Sigma Aldrich - 616850

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.