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1220219-61-3 molecular structure
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2-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile

ChemBase ID: 291596
Molecular Formular: C14H17BFNO2
Molecular Mass: 261.0996832
Monoisotopic Mass: 261.13363741
SMILES and InChIs

SMILES:
N#CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
Canonical SMILES:
N#CCc1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H17BFNO2/c1-13(2)14(3,4)19-15(18-13)11-6-5-10(7-8-17)12(16)9-11/h5-6,9H,7H2,1-4H3
InChIKey:
SAFMDYCIEJEGJQ-UHFFFAOYSA-N

Cite this record

CBID:291596 http://www.chembase.cn/molecule-291596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
IUPAC Traditional name
2-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
Synonyms
2-(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile
CAS Number
1220219-61-3
MDL Number
MFCD18383797
PubChem SID
180677127
PubChem CID
54759097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231538 Please log in.
Data Source Data ID
PubChem 54759097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.807579  H Acceptors
H Donor LogD (pH = 5.5) 3.5082998 
LogD (pH = 7.4) 3.5082831  Log P 3.5083 
Molar Refractivity 66.2164 cm3 Polarizability 27.183552 Å3
Polar Surface Area 42.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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