1,4-bis(2-phenylethyl)benzene

• ChemBase ID: 296608
• Molecular Formular: C22H22
• Molecular Mass: 286.41008
• Monoisotopic Mass: 286.1721507
• SMILES: c1ccc(cc1)CCc1ccc(cc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1ccc(cc1)CCc1ccccc1
• InChI: InChI=1S/C22H22/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H,11-14H2
• InChIKey: AGRRPXGGTNIFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-phenylethyl)benzene
• IUPAC Traditional name: 1,4-bis(2-phenylethyl)benzene
• Synonyms: 1,4-Diphenethylbenzene; 4-Phenethylbibenzyl; 1,4-Bis(2-phenylethyl)benzene; 1,4-双(2-苯乙基)苯

Database IDs

• CAS Number: 1985-58-6
• MDL Number: MFCD12407076
• PubChem SID: 180682139
• PubChem CID: 12485016

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.0459714
• LogD (pH = 7.4): 7.0459714
• Log P: 7.0459714
• Molar Refractivity: 94.7344 cm^3
• Polarizability: 36.749767 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%