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1227068-84-9 molecular structure
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2-(4,4-difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 815706
Molecular Formular: C12H19BF2O2
Molecular Mass: 244.0858664
Monoisotopic Mass: 244.14461669
SMILES and InChIs

SMILES:
O1B(OC(C1(C)C)(C)C)C1=CCC(CC1)(F)F
Canonical SMILES:
FC1(F)CCC(=CC1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C12H19BF2O2/c1-10(2)11(3,4)17-13(16-10)9-5-7-12(14,15)8-6-9/h5H,6-8H2,1-4H3
InChIKey:
WSLRIJFIFPFAFB-UHFFFAOYSA-N

Cite this record

CBID:815706 http://www.chembase.cn/molecule-815706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4,4-difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(4,4-difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(4,4-difluorocyclohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CAS Number
1227068-84-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38095 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9706  LogD (pH = 7.4) 2.9706 
Log P 2.9706  Molar Refractivity 58.8849 cm3
Polarizability 23.948555 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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