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122801-57-4 molecular structure
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3-(2-methoxyphenyl)benzaldehyde

ChemBase ID: 91660
Molecular Formular: C14H12O2
Molecular Mass: 212.24388
Monoisotopic Mass: 212.08372962
SMILES and InChIs

SMILES:
O(c1c(cccc1)c1cccc(c1)C=O)C
Canonical SMILES:
COc1ccccc1c1cccc(c1)C=O
InChI:
InChI=1S/C14H12O2/c1-16-14-8-3-2-7-13(14)12-6-4-5-11(9-12)10-15/h2-10H,1H3
InChIKey:
OIJZSURASXVTDU-UHFFFAOYSA-N

Cite this record

CBID:91660 http://www.chembase.cn/molecule-91660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methoxyphenyl)benzaldehyde
IUPAC Traditional name
3-(2-methoxyphenyl)benzaldehyde
Synonyms
2'-Methoxy-[1,1'-biphenyl]-3-carboxaldehyde
CAS Number
122801-57-4
MDL Number
MFCD03424640
PubChem SID
162078359
PubChem CID
2759542

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7453 external link Add to cart Please log in.
Data Source Data ID
PubChem 2759542 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1753023  LogD (pH = 7.4) 3.1753023 
Log P 3.1753023  Molar Refractivity 64.2414 cm3
Polarizability 25.7514 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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