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1073354-65-0 molecular structure
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2-(5-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 99391
Molecular Formular: C12H14BClF2O2
Molecular Mass: 274.4991664
Monoisotopic Mass: 274.07434421
SMILES and InChIs

SMILES:
B1(c2c(cc(c(c2)Cl)F)F)OC(C)(C)C(O1)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cc(Cl)c(cc1F)F
InChI:
InChI=1S/C12H14BClF2O2/c1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)6-9(7)15/h5-6H,1-4H3
InChIKey:
BSMXVFVYXLZVKL-UHFFFAOYSA-N

Cite this record

CBID:99391 http://www.chembase.cn/molecule-99391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(5-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
5-Chloro-2,4-difluorobenzeneboronic acid pinacol ester
5-CHLORO-2,4-DIFLUOROPHENYLBORONIC ACID PINACOL ESTER
CAS Number
1073354-65-0
MDL Number
MFCD08669564
PubChem SID
162085659
PubChem CID
44717650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6974  LogD (pH = 7.4) 4.6974 
Log P 4.6974  Molar Refractivity 60.9507 cm3
Polarizability 25.333195 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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