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480438-64-0 molecular structure
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(3-propanoylphenyl)boronic acid

ChemBase ID: 91503
Molecular Formular: C9H11BO3
Molecular Mass: 177.99284
Monoisotopic Mass: 178.08012461
SMILES and InChIs

SMILES:
B(c1cccc(c1)C(=O)CC)(O)O
Canonical SMILES:
CCC(=O)c1cccc(c1)B(O)O
InChI:
InChI=1S/C9H11BO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKey:
HNEGUQPUGHVSEQ-UHFFFAOYSA-N

Cite this record

CBID:91503 http://www.chembase.cn/molecule-91503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-propanoylphenyl)boronic acid
IUPAC Traditional name
3-propanoylphenylboronic acid
Synonyms
3-(Propionyl)benzeneboronic acid
3-PROPIONYLPHENYLBORONIC ACID
CAS Number
480438-64-0
MDL Number
MFCD04039037
PubChem SID
162078202
PubChem CID
4197360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4197360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.628599  H Acceptors
H Donor LogD (pH = 5.5) 1.5761789 
LogD (pH = 7.4) 1.5517055  Log P 1.5765 
Molar Refractivity 45.6332 cm3 Polarizability 19.107706 Å3
Polar Surface Area 57.53 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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