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4698-96-8 molecular structure
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2-(4-phenylphenoxymethyl)oxirane

ChemBase ID: 123855
Molecular Formular: C15H14O2
Molecular Mass: 226.27046
Monoisotopic Mass: 226.09937969
SMILES and InChIs

SMILES:
O1C(C1)COc1ccc(c2ccccc2)cc1
Canonical SMILES:
c1ccc(cc1)c1ccc(cc1)OCC1OC1
InChI:
InChI=1S/C15H14O2/c1-2-4-12(5-3-1)13-6-8-14(9-7-13)16-10-15-11-17-15/h1-9,15H,10-11H2
InChIKey:
GXANCFOKAWEPIS-UHFFFAOYSA-N

Cite this record

CBID:123855 http://www.chembase.cn/molecule-123855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-phenylphenoxymethyl)oxirane
IUPAC Traditional name
2-(4-phenylphenoxymethyl)oxirane
Synonyms
2-(([1,1'-biphenyl]-4-yloxy)methyl)oxirane
2-[(1,1'-biphenyl-4-yloxy)methyl]oxirane
CAS Number
4698-96-8
MDL Number
MFCD01709498
PubChem SID
162218208
PubChem CID
107325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 107325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3040664  LogD (pH = 7.4) 3.3040664 
Log P 3.3040664  Molar Refractivity 66.4021 cm3
Polarizability 27.498522 Å3 Polar Surface Area 21.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.516 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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