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1193-62-0 molecular structure
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methyl 1H-pyrrole-2-carboxylate

ChemBase ID: 42405
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
c1(C(=O)OC)[nH]ccc1
Canonical SMILES:
COC(=O)c1ccc[nH]1
InChI:
InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3
InChIKey:
VONGYFFEWFJHNP-UHFFFAOYSA-N

Cite this record

CBID:42405 http://www.chembase.cn/molecule-42405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1H-pyrrole-2-carboxylate
IUPAC Traditional name
methyl pyrrole-2-carboxylate
Synonyms
Methyl 1H-pyrrole-2-carboxylate
Methyl 2-pyrrolecarboxylate
甲基吡咯-2-羧酸酯
CAS Number
1193-62-0
MDL Number
MFCD00817048
PubChem SID
162047168
24883091
PubChem CID
136930

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.6537485  H Acceptors
H Donor LogD (pH = 5.5) 0.976608 
LogD (pH = 7.4) 0.9766057  Log P 0.97660804 
Molar Refractivity 32.7196 cm3 Polarizability 12.485073 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
72 - 74 °C expand Show data source
72-74°C expand Show data source
74-78 °C(lit.) expand Show data source
74-78°C expand Show data source
Storage Warning
IRRITANT 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
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
26-36/37 expand Show data source
TSCA Listed
false 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C6H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 640425 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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