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7126-39-8 molecular structure
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1H-pyrrole-3-carbaldehyde

ChemBase ID: 68914
Molecular Formular: C5H5NO
Molecular Mass: 95.0993
Monoisotopic Mass: 95.03711379
SMILES and InChIs

SMILES:
[nH]1cc(cc1)C=O
Canonical SMILES:
O=Cc1c[nH]cc1
InChI:
InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H
InChIKey:
CHNYVNOFAWYUEG-UHFFFAOYSA-N

Cite this record

CBID:68914 http://www.chembase.cn/molecule-68914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1H-pyrrole-3-carbaldehyde
Synonyms
3-Formyl-1H-pyrrole
1H-Pyrrole-3-carboxaldehyde 95%
Pyrrole-3-carboxaldehyde
1H-Pyrrole-3-carbaldehyde
CAS Number
7126-39-8
MDL Number
MFCD03426733
PubChem SID
162034644
PubChem CID
640308

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.900553  H Acceptors
H Donor LogD (pH = 5.5) 0.7656323 
LogD (pH = 7.4) 0.7656323  Log P 0.7656323 
Molar Refractivity 27.4008 cm3 Polarizability 9.935642 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59 - 61°C expand Show data source
65°C expand Show data source
65-68°C expand Show data source
Hydrophobicity(logP)
0.565 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Store under Argon/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% 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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