(3-phenylbuta-1,3-dien-2-yl)benzene

• ChemBase ID: 134486
• Molecular Formular: C16H14
• Molecular Mass: 206.28236
• Monoisotopic Mass: 206.10955045
• SMILES: C=C(c1ccccc1)C(=C)c1ccccc1
• Canonical SMILES: C=C(C(=C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16/h3-12H,1-2H2
• InChIKey: LGLDSEPDYUTBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenylbuta-1,3-dien-2-yl)benzene
• IUPAC Traditional name: (3-phenylbuta-1,3-dien-2-yl)benzene
• Synonyms: 2,3-Diphenyl-1,3-butadiene; 2,3-二苯基-1,3-丁二烯

Database IDs

• CAS Number: 2548-47-2
• MDL Number: MFCD00042936
• Beilstein Number: 1363613
• PubChem SID: 162228762; 24866805
• PubChem CID: 4129133

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6658216
• LogD (pH = 7.4): 4.6658216
• Log P: 4.6658216
• Molar Refractivity: 69.0484 cm^3
• Polarizability: 27.13988 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-45 °C

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
• Storage Temperature: -20°C

Product Information

• Purity: ~90% (HPLC)
• Grade: technical
• Shipped in: wet ice
• Linear Formula: CH2=C(C6H5)C(C6H5)=CH2