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95337-70-5 molecular structure
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4-(2,5-dimethyl-1H-pyrrol-1-yl)benzaldehyde

ChemBase ID: 42690
Molecular Formular: C13H13NO
Molecular Mass: 199.24842
Monoisotopic Mass: 199.09971404
SMILES and InChIs

SMILES:
n1(c(ccc1C)C)c1ccc(C=O)cc1
Canonical SMILES:
O=Cc1ccc(cc1)n1c(C)ccc1C
InChI:
InChI=1S/C13H13NO/c1-10-3-4-11(2)14(10)13-7-5-12(9-15)6-8-13/h3-9H,1-2H3
InChIKey:
BYUCOWZETDGUAS-UHFFFAOYSA-N

Cite this record

CBID:42690 http://www.chembase.cn/molecule-42690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,5-dimethyl-1H-pyrrol-1-yl)benzaldehyde
IUPAC Traditional name
4-(2,5-dimethylpyrrol-1-yl)benzaldehyde
Synonyms
4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzenecarbaldehyde
4-(2,5-dimethyl-1H-pyrrol-1-yl)benzaldehyde
CAS Number
95337-70-5
MDL Number
MFCD00177098
PubChem SID
162047453
PubChem CID
2764550

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0463893  LogD (pH = 7.4) 3.0463893 
Log P 3.0463893  Molar Refractivity 72.6938 cm3
Polarizability 23.764647 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82 - 85 °C expand Show data source
82-85°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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