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1025707-98-5 molecular structure
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2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 99401
Molecular Formular: C13H17BF2O2
Molecular Mass: 254.0806864
Monoisotopic Mass: 254.12896662
SMILES and InChIs

SMILES:
B1(c2c(ccc(c2C)F)F)OC(C)(C)C(O1)(C)C
Canonical SMILES:
Fc1ccc(c(c1B1OC(C(O1)(C)C)(C)C)C)F
InChI:
InChI=1S/C13H17BF2O2/c1-8-9(15)6-7-10(16)11(8)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
InChIKey:
UDPBNEWJKRXZKS-UHFFFAOYSA-N

Cite this record

CBID:99401 http://www.chembase.cn/molecule-99401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2,5-Difluoro-6-methylbenzeneboronic acid, pinacol ester
2,5-DIFLUORO-6-METHYLPHENYLBORONIC ACID PINACOL ESTER
CAS Number
1025707-98-5
MDL Number
MFCD08669571
PubChem SID
162085669
PubChem CID
16414259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16414259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6466  LogD (pH = 7.4) 4.6466 
Log P 4.6466  Molar Refractivity 61.1871 cm3
Polarizability 25.12747 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

INTERNET

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