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MFCD09054726 molecular structure
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3,4-dimethyl-2-(1H-pyrazol-1-yl)benzaldehyde

ChemBase ID: 50217
Molecular Formular: C12H12N2O
Molecular Mass: 200.23648
Monoisotopic Mass: 200.09496301
SMILES and InChIs

SMILES:
n1(c2c(c(ccc2C=O)C)C)nccc1
Canonical SMILES:
O=Cc1ccc(c(c1n1cccn1)C)C
InChI:
InChI=1S/C12H12N2O/c1-9-4-5-11(8-15)12(10(9)2)14-7-3-6-13-14/h3-8H,1-2H3
InChIKey:
DYSQYFPOHHSBBW-UHFFFAOYSA-N

Cite this record

CBID:50217 http://www.chembase.cn/molecule-50217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dimethyl-2-(1H-pyrazol-1-yl)benzaldehyde
IUPAC Traditional name
3,4-dimethyl-2-(pyrazol-1-yl)benzaldehyde
Synonyms
3,4-Dimethyl-2-(1H-pyrazol-1-yl)benzaldehyde
MDL Number
MFCD09054726
PubChem SID
162054980
PubChem CID
53409162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053710 external link Add to cart Please log in.
Data Source Data ID
PubChem 53409162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7983534  LogD (pH = 7.4) 2.7984087 
Log P 2.7984095  Molar Refractivity 61.0861 cm3
Polarizability 22.839106 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
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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