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1985-58-6 molecular structure
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1,4-bis(2-phenylethyl)benzene

ChemBase ID: 296608
Molecular Formular: C22H22
Molecular Mass: 286.41008
Monoisotopic Mass: 286.1721507
SMILES and InChIs

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

Cite this record

CBID:296608 http://www.chembase.cn/molecule-296608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1985-58-6
MDL Number
MFCD12407076
PubChem SID
180682139
PubChem CID
12485016

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 12485016 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.0459714  LogD (pH = 7.4) 7.0459714 
Log P 7.0459714  Molar Refractivity 94.7344 cm3
Polarizability 36.749767 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-90°C expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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