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2703-17-5 molecular structure
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methyl 1H-pyrrole-3-carboxylate

ChemBase ID: 69121
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
[nH]1cc(cc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c[nH]cc1
InChI:
InChI=1S/C6H7NO2/c1-9-6(8)5-2-3-7-4-5/h2-4,7H,1H3
InChIKey:
WLBNVSIQCFHAQB-UHFFFAOYSA-N

Cite this record

CBID:69121 http://www.chembase.cn/molecule-69121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1H-pyrrole-3-carboxylate
IUPAC Traditional name
methyl 1H-pyrrole-3-carboxylate
Synonyms
3-(Methoxycarbonyl)-1H-pyrrole
Pyrrole-3-carboxylic acid methyl ester
Methyl pyrrole-3-carboxylate
Methyl 1H-pyrrole-3-carboxylate
Methyl 1H-pyrrole-3-carboxylate
吡咯-3-羧酸甲酯
1H-吡咯-3-甲酸甲酯
CAS Number
2703-17-5
MDL Number
MFCD00967074
PubChem SID
162034850
PubChem CID
12361759

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.524355  H Acceptors
H Donor LogD (pH = 5.5) 1.0566069 
LogD (pH = 7.4) 1.0566065  Log P 1.0566069 
Molar Refractivity 32.8421 cm3 Polarizability 12.484816 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-89 °C expand Show data source
85-89°C expand Show data source
85-89°C expand Show data source
Hydrophobicity(logP)
1.125 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/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
German water hazard class
3 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
Empirical Formula (Hill Notation)
C6H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 685399 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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