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957034-31-0 molecular structure
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[3-(2,2-dicyanoeth-1-en-1-yl)phenyl]boronic acid

ChemBase ID: 92088
Molecular Formular: C10H7BN2O2
Molecular Mass: 197.98578
Monoisotopic Mass: 198.06005787
SMILES and InChIs

SMILES:
B(c1cc(ccc1)C=C(C#N)C#N)(O)O
Canonical SMILES:
N#CC(=Cc1cccc(c1)B(O)O)C#N
InChI:
InChI=1S/C10H7BN2O2/c12-6-9(7-13)4-8-2-1-3-10(5-8)11(14)15/h1-5,14-15H
InChIKey:
GVHSHLWYRSUUTN-UHFFFAOYSA-N

Cite this record

CBID:92088 http://www.chembase.cn/molecule-92088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(2,2-dicyanoeth-1-en-1-yl)phenyl]boronic acid
IUPAC Traditional name
3-(2,2-dicyanoeth-1-en-1-yl)phenylboronic acid
Synonyms
3-(2,2-Dicyanovinyl)benzeneboronic acid 98%
(3-(2,2-Dicyanovinyl)phenyl)boronic acid
CAS Number
957034-31-0
MDL Number
MFCD06214067
PubChem SID
162078786
PubChem CID
44119771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.712215  H Acceptors
H Donor LogD (pH = 5.5) 2.178035 
LogD (pH = 7.4) 2.157747  Log P 2.1783 
Molar Refractivity 51.6383 cm3 Polarizability 20.414392 Å3
Polar Surface Area 88.04 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
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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