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65192-28-1 molecular structure
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2-(4-methoxyphenyl)propanedial

ChemBase ID: 10102
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(C=O)C=O)OC
Canonical SMILES:
COc1ccc(cc1)C(C=O)C=O
InChI:
InChI=1S/C10H10O3/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-7,9H,1H3
InChIKey:
SXPCHOYAUFFORX-UHFFFAOYSA-N

Cite this record

CBID:10102 http://www.chembase.cn/molecule-10102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenyl)propanedial
IUPAC Traditional name
2-(4-methoxyphenyl)propanedial
Synonyms
2-(4-Methoxyphenyl)malondialdehyde
CAS Number
65192-28-1
MDL Number
MFCD00216504
PubChem SID
160973409
PubChem CID
3849370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3849370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.078552224  H Acceptors
H Donor LogD (pH = 5.5) -2.3258262 
LogD (pH = 7.4) -2.328387  Log P 0.8707692 
Molar Refractivity 48.2697 cm3 Polarizability 18.519625 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
145-148°C expand Show data source
145-150°C expand Show data source
Storage Warning
Corrosive/Harmful/Store under Argon 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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