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934-05-4 molecular structure
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methyl 4-bromo-1H-pyrrole-2-carboxylate

ChemBase ID: 40703
Molecular Formular: C6H6BrNO2
Molecular Mass: 204.02134
Monoisotopic Mass: 202.95819044
SMILES and InChIs

SMILES:
c1(cc(c[nH]1)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(c[nH]1)Br
InChI:
InChI=1S/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
InChIKey:
ZXFCRVGOHJHZNF-UHFFFAOYSA-N

Cite this record

CBID:40703 http://www.chembase.cn/molecule-40703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-bromo-1H-pyrrole-2-carboxylate
IUPAC Traditional name
methyl 4-bromo-1H-pyrrole-2-carboxylate
Synonyms
4-Bromo-2-(methoxycarbonyl)-1H-pyrrole
4-Bromopyrrole-2-carboxylic acid methyl ester
Methyl 4-bromopyrrole-2-carboxylate
Methyl 4-bromo-1H-pyrrole-2-carboxylate
CAS Number
934-05-4
MDL Number
MFCD00832855
PubChem SID
162045466
PubChem CID
2763594

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.24236  H Acceptors
H Donor LogD (pH = 5.5) 1.7453599 
LogD (pH = 7.4) 1.7453005  Log P 1.7453606 
Molar Refractivity 40.3424 cm3 Polarizability 15.482972 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
100 - 101 °C expand Show data source
100-101°C expand Show data source
100-102°C expand Show data source
95-97°C expand Show data source
Hydrophobicity(logP)
2.066 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive 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
>97% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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