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1029438-14-9 molecular structure
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[4-(4-acetylphenyl)phenyl]boronic acid

ChemBase ID: 290816
Molecular Formular: C14H13BO3
Molecular Mass: 240.06222
Monoisotopic Mass: 240.09577468
SMILES and InChIs

SMILES:
O=C(c1ccc(c2ccc(B(O)O)cc2)cc1)C
Canonical SMILES:
OB(c1ccc(cc1)c1ccc(cc1)C(=O)C)O
InChI:
InChI=1S/C14H13BO3/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(17)18/h2-9,17-18H,1H3
InChIKey:
KLFRIBXIZZFOBU-UHFFFAOYSA-N

Cite this record

CBID:290816 http://www.chembase.cn/molecule-290816.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(4-acetylphenyl)phenyl]boronic acid
IUPAC Traditional name
4-(4-acetylphenyl)phenylboronic acid
Synonyms
(4'-Acetyl-[1,1'-biphenyl]-4-yl)boronic acid
CAS Number
1029438-14-9
PubChem SID
180676347
PubChem CID
53216358

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230214 Please log in.
Data Source Data ID
PubChem 53216358 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.74927  H Acceptors
H Donor LogD (pH = 5.5) 2.6324568 
LogD (pH = 7.4) 2.6137917  Log P 2.6327 
Molar Refractivity 66.1425 cm3 Polarizability 28.255587 Å3
Polar Surface Area 57.53 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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