(2,2-diphenylethenyl)benzene

• ChemBase ID: 92461
• Molecular Formular: C20H16
• Molecular Mass: 256.34104
• Monoisotopic Mass: 256.12520051
• SMILES: c1c(cccc1)/C=C(/c1ccccc1)\c1ccccc1
• Canonical SMILES: c1ccc(cc1)/C=C(/c1ccccc1)\c1ccccc1
• InChI: InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
• InChIKey: MKYQPGPNVYRMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-diphenylethenyl)benzene; (1,2-diphenylethenyl)benzene
• IUPAC Traditional name: (2,2-diphenylethenyl)benzene; triphenylethylene
• Synonyms: Triphenylethylene; TRIPHENYLETHYLENE; 1,1,2-Triphenylethylene; Ethene-1,1,2-triyltribenzene; 三苯乙烯

Database IDs

• CAS Number: 58-72-0
• EC Number: 200-395-1
• MDL Number: MFCD00004765
• Beilstein Number: 1867462
• PubChem SID: 24900519; 162079159
• PubChem CID: 6025

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7462854
• LogD (pH = 7.4): 5.7462854
• Log P: 5.7462854
• Molar Refractivity: 95.0655 cm^3
• Polarizability: 33.31346 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67-71°C; 67-71°C; 69-71 °C(lit.)
• Boiling Point: 219-221°C/14mm; 219-221°C/14mm

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: KX4920000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-50/53
• Safety Statements: 26-36/37-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98+%; 99%
• Linear Formula: C6H5CH=C(C6H5)2

DETAILS

MP Biomedicals - 05219566

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T82805

Packaging
5 g in glass bottle

REFERENCES

• Photocyclization gives, after oxidation, 9-phenylphenanthrene: Org. Synth. Coll., 5, 952 (1973).
• Review of photochemical cyclization of stilbenes to phenanthrenes: Org. React., 30, 1 (1984).