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1256359-92-8 molecular structure
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2-[5-methoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile

ChemBase ID: 291538
Molecular Formular: C15H20BNO4
Molecular Mass: 289.1346
Monoisotopic Mass: 289.14853853
SMILES and InChIs

SMILES:
N#CCOc1cc(OC)ccc1B1OC(C)(C)C(C)(C)O1
Canonical SMILES:
N#CCOc1cc(OC)ccc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C15H20BNO4/c1-14(2)15(3,4)21-16(20-14)12-7-6-11(18-5)10-13(12)19-9-8-17/h6-7,10H,9H2,1-5H3
InChIKey:
DMOOJGXHWRDFCS-UHFFFAOYSA-N

Cite this record

CBID:291538 http://www.chembase.cn/molecule-291538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-methoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile
IUPAC Traditional name
2-[5-methoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile
Synonyms
2-(5-Methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)acetonitrile
CAS Number
1256359-92-8
MDL Number
MFCD16295109
PubChem SID
180677069
PubChem CID
53217194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231468 Please log in.
Data Source Data ID
PubChem 53217194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7743  LogD (pH = 7.4) 2.7743 
Log P 2.7743  Molar Refractivity 73.7034 cm3
Polarizability 30.727137 Å3 Polar Surface Area 60.71 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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