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1003-29-8 molecular structure
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1H-pyrrole-2-carbaldehyde

ChemBase ID: 67260
Molecular Formular: C5H5NO
Molecular Mass: 95.0993
Monoisotopic Mass: 95.03711379
SMILES and InChIs

SMILES:
[nH]1c(ccc1)C=O
Canonical SMILES:
O=Cc1ccc[nH]1
InChI:
InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
InChIKey:
ZSKGQVFRTSEPJT-UHFFFAOYSA-N

Cite this record

CBID:67260 http://www.chembase.cn/molecule-67260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
pyrrole-2-carboxaldehyde
Synonyms
2-Formyl-1H-pyrrole
1H-Pyrrole-2-carboxaldehyde 99%
2-Formylpyrrole
Pyrrole-2-carboxaldehyde
2-Pyrrolylcarboxaldehyde
2-Pyrrolaldehyde
Pyrrole-2-aldehyde
NSC 112885
NSC 66394
1H-Pyrrole-2-carbaldehyde
PYRROLE-2-CARBOXALDEHYDE
2-甲酰基吡咯
吡咯-2-甲醛
CAS Number
1003-29-8
EC Number
213-705-5
MDL Number
MFCD00005217
Beilstein Number
105745
PubChem SID
24898842
162032996
PubChem CID
13854

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.207729  H Acceptors
H Donor LogD (pH = 5.5) 0.6856334 
LogD (pH = 7.4) 0.68563336  Log P 0.6856334 
Molar Refractivity 27.2783 cm3 Polarizability 9.935525 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)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Low Melting Yellow Solid expand Show data source
Melting Point
40-43°C expand Show data source
40-46°C expand Show data source
43-46 °C(lit.) expand Show data source
43-46°C expand Show data source
44-46 °C expand Show data source
Boiling Point
217-219 °C(lit.) expand Show data source
217-219°C expand Show data source
217-219°C expand Show data source
Flash Point
106°C(222°F) expand Show data source
107 °C expand Show data source
107°C expand Show data source
224 °F expand Show data source
224.6 °F expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (T) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C5H5NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P73404 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Building block for porphyrin synthesis: J. Chem. Soc., Perkin 1, 1235 (1996).
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PATENTS

PATENTS

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INTERNET

INTERNET

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