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125507-91-7 molecular structure
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2-(4-phenylphenyl)propanedial

ChemBase ID: 10462
Molecular Formular: C15H12O2
Molecular Mass: 224.25458
Monoisotopic Mass: 224.08372962
SMILES and InChIs

SMILES:
c1cccc(c1)c1ccc(cc1)C(C=O)C=O
Canonical SMILES:
O=CC(c1ccc(cc1)c1ccccc1)C=O
InChI:
InChI=1S/C15H12O2/c16-10-15(11-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,15H
InChIKey:
XUUQGMCYFDBDJI-UHFFFAOYSA-N

Cite this record

CBID:10462 http://www.chembase.cn/molecule-10462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-phenylphenyl)propanedial
IUPAC Traditional name
2-(4-phenylphenyl)propanedial
Synonyms
2-(4-Phenylphenyl)malondialdehyde
CAS Number
125507-91-7
MDL Number
MFCD03426049
PubChem SID
160973769
PubChem CID
3537941

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3537941 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.07683929  H Acceptors
H Donor LogD (pH = 5.5) -0.52093965 
LogD (pH = 7.4) -0.5234905  Log P 2.6756659 
Molar Refractivity 66.9427 cm3 Polarizability 26.998407 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
194-197°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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