(4-phenylbuta-1,3-dien-1-yl)benzene

• ChemBase ID: 88869
• Molecular Formular: C16H14
• Molecular Mass: 206.28236
• Monoisotopic Mass: 206.10955045
• SMILES: C(=C\C=C\c1ccccc1)/c1ccccc1
• Canonical SMILES: C(=C\c1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H
• InChIKey: JFLKFZNIIQFQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenylbuta-1,3-dien-1-yl)benzene; [(1E,3E)-4-phenylbuta-1,3-dien-1-yl]benzene
• IUPAC Traditional name: 1,4-diphenyl-1,3-butadiene; [(1E,3E)-4-phenylbuta-1,3-dien-1-yl]benzene
• Synonyms: 1,4-DIPHENYL-1,3-BUTADIENE; trans,trans-1,4-Diphenylbuta-1,3-diene; 1,1'-(1E,3E)-Buta-1,3-diene-1,4-diyldibenzene; (1E,3E)-1,4-Diphenylbuta-1,3-diene 98%; DPB; β,β′-Bistyryl; trans,trans-1,4-Diphenyl-1,3-butadiene; 反,反-1,4-二苯基1,3-丁二烯; β,β′-二苯乙烯基; 反,反-1,4-二苯基-1,3-丁二烯

Database IDs

• CAS Number: 538-81-8; 886-65-7
• EC Number: 212-952-6
• MDL Number: MFCD00004791
• Beilstein Number: 1905937; 1905939
• Merck Index: 143320
• PubChem SID: 24893612; 162075767; 24866803
• PubChem CID: 641683

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8403025
• LogD (pH = 7.4): 4.8403025
• Log P: 4.8403025
• Molar Refractivity: 71.8314 cm^3
• Polarizability: 27.144827 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152 °C(lit.); 150-152°C; 151-154 °C; 151-154°C
• Boiling Point: 350 °C(lit.); 350°C; 350°C/720mm

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• 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

• Purity: ≥99.0% (HPLC); 98%; 98+%
• Grade: puriss.
• Suitability: suitable for scintillation
• Linear Formula: C6H5CH=CHCH=CHC6H5

DETAILS

MP Biomedicals - 05202672

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D206008

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 42820

Quantity
λmax. 330 nm, log ε 4.73