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1040281-97-7 molecular structure
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2-(3-chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 289539
Molecular Formular: C10H14BClO2S
Molecular Mass: 244.54596
Monoisotopic Mass: 244.04960877
SMILES and InChIs

SMILES:
CC1(C)C(C)(C)OB(c2c(Cl)ccs2)O1
Canonical SMILES:
Clc1ccsc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C10H14BClO2S/c1-9(2)10(3,4)14-11(13-9)8-7(12)5-6-15-8/h5-6H,1-4H3
InChIKey:
UAAAZOFUOOBDBI-UHFFFAOYSA-N

Cite this record

CBID:289539 http://www.chembase.cn/molecule-289539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(3-chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(3-Chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-Chlorothiophene-2-boronic acid pinacol ester
3-氯噻吩-2-硼酸频哪酯
CAS Number
1040281-97-7
MDL Number
MFCD09837624
PubChem SID
180675070
PubChem CID
45588127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0123  LogD (pH = 7.4) 4.0123 
Log P 4.0123  Molar Refractivity 56.7836 cm3
Polarizability 24.582098 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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