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1218790-43-2 molecular structure
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1-(4-methylbenzenesulfonyl)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

ChemBase ID: 135679
Molecular Formular: C17H22BNO4S
Molecular Mass: 347.23688
Monoisotopic Mass: 347.13625959
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cccn1S(=O)(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)n1cccc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C17H22BNO4S/c1-13-8-10-14(11-9-13)24(20,21)19-12-6-7-15(19)18-22-16(2,3)17(4,5)23-18/h6-12H,1-5H3
InChIKey:
SBOBTZKFRFZIPG-UHFFFAOYSA-N

Cite this record

CBID:135679 http://www.chembase.cn/molecule-135679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylbenzenesulfonyl)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
IUPAC Traditional name
1-(4-methylbenzenesulfonyl)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
Synonyms
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(p-toluenesulfonyl)-1H-pyrrole
1-(p-Toluenesulfonyl)pyrrole-2-boronic acid pinacol ester
2-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1-(对甲苯磺酰基)-1H-吡咯
1-(对甲苯磺酰基)吡咯-2-硼酸频哪醇酯
CAS Number
1218790-43-2
MDL Number
MFCD11045475
PubChem SID
162229952
PubChem CID
46739740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
699756 external link Add to cart Please log in.
Data Source Data ID
PubChem 46739740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5551  LogD (pH = 7.4) 4.5551 
Log P 4.5551  Molar Refractivity 87.7867 cm3
Polarizability 37.195293 Å3 Polar Surface Area 57.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129-134 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
97% expand Show data source
Empirical Formula (Hill Notation)
C17H22BNO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 699756 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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