Home > Compound List > Compound details
91983-26-5 molecular structure
click picture or here to close

[4-(cyanomethyl)phenyl]boronic acid

ChemBase ID: 24753
Molecular Formular: C8H8BNO2
Molecular Mass: 160.96562
Monoisotopic Mass: 161.0648089
SMILES and InChIs

SMILES:
B(c1ccc(cc1)CC#N)(O)O
Canonical SMILES:
OB(c1ccc(cc1)CC#N)O
InChI:
InChI=1S/C8H8BNO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,11-12H,5H2
InChIKey:
YKVMTTIYBSVPEQ-UHFFFAOYSA-N

Cite this record

CBID:24753 http://www.chembase.cn/molecule-24753.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(cyanomethyl)phenyl]boronic acid
IUPAC Traditional name
4-(cyanomethyl)phenylboronic acid
Synonyms
4-Boronophenylacetonitrile
4-(Cyanomethyl)benzeneboronic acid 97%
4-(Cyanomethyl)phenylboronic acid
4-(Cyanomethyl)phenylboronic acid
4-(Cyanomethyl)benzeneboronic acid
4-(CYANOMETHYL)BENZENEBORONIC ACID
4-氰甲基苯硼酸
CAS Number
91983-26-5
MDL Number
MFCD01632200
Beilstein Number
3031323
PubChem SID
160988060
PubChem CID
2773342

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.749532  H Acceptors
H Donor LogD (pH = 5.5) 1.1079569 
LogD (pH = 7.4) 1.089303  Log P 1.1082 
Molar Refractivity 40.8904 cm3 Polarizability 17.05323 Å3
Polar Surface Area 64.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 196-200°C expand Show data source
ca. 196-200°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle