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1328882-30-9 molecular structure
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(2-cyano-4-methylphenyl)boronic acid

ChemBase ID: 294722
Molecular Formular: C8H8BNO2
Molecular Mass: 160.96562
Monoisotopic Mass: 161.0648089
SMILES and InChIs

SMILES:
Cc1cc(C#N)c(cc1)B(O)O
Canonical SMILES:
N#Cc1cc(C)ccc1B(O)O
InChI:
InChI=1S/C8H8BNO2/c1-6-2-3-8(9(11)12)7(4-6)5-10/h2-4,11-12H,1H3
InChIKey:
JNMAPBUMNAHKOU-UHFFFAOYSA-N

Cite this record

CBID:294722 http://www.chembase.cn/molecule-294722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-cyano-4-methylphenyl)boronic acid
IUPAC Traditional name
2-cyano-4-methylphenylboronic acid
Synonyms
(2-Cyano-4-methylphenyl)boronic acid
CAS Number
1328882-30-9
MDL Number
MFCD18394414
PubChem SID
180680253
PubChem CID
70701150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD223292 Please log in.
Data Source Data ID
PubChem 70701150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.415306  H Acceptors
H Donor LogD (pH = 5.5) 1.9214754 
LogD (pH = 7.4) 1.88218  Log P 1.922 
Molar Refractivity 41.3663 cm3 Polarizability 17.128502 Å3
Polar Surface Area 64.25 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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