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463335-96-8 molecular structure
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4-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

ChemBase ID: 804069
Molecular Formular: C13H15BFNO2
Molecular Mass: 247.0731032
Monoisotopic Mass: 247.11798735
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1c(ccc(c1)F)C#N
Canonical SMILES:
N#Cc1ccc(cc1B1OC(C(O1)(C)C)(C)C)F
InChI:
InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)11-7-10(15)6-5-9(11)8-16/h5-7H,1-4H3
InChIKey:
ZULLJYIMHRJPQA-UHFFFAOYSA-N

Cite this record

CBID:804069 http://www.chembase.cn/molecule-804069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
IUPAC Traditional name
4-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Synonyms
2-CYANO-5-FLUOROPHENYLBORONIC ACID PINACOL ESTER
CAS Number
463335-96-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20917 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) 3.8549  LogD (pH = 7.4) 3.8549 
Log P 3.8549  Molar Refractivity 61.6511 cm3
Polarizability 25.496515 Å3 Polar Surface Area 42.25 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

INTERNET

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