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342002-82-8 molecular structure
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3-[4-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid

ChemBase ID: 298420
Molecular Formular: C10H13BO4
Molecular Mass: 208.01882
Monoisotopic Mass: 208.0906893
SMILES and InChIs

SMILES:
B(c1ccc(cc1)CC(C)C(=O)O)(O)O
Canonical SMILES:
OC(=O)C(Cc1ccc(cc1)B(O)O)C
InChI:
InChI=1S/C10H13BO4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-5,7,14-15H,6H2,1H3,(H,12,13)
InChIKey:
GTLILDHGLPSBEN-UHFFFAOYSA-N

Cite this record

CBID:298420 http://www.chembase.cn/molecule-298420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid
IUPAC Traditional name
3-[4-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid
Synonyms
Isopropyl 4-boronobenzoate
4-(Isopropoxycarbonyl)benzeneboronic acid
4-(异丙氧基羰基)苯硼酸
CAS Number
342002-82-8
MDL Number
MFCD02259385
PubChem SID
180683951
PubChem CID
21186218

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 21186218 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9109662  H Acceptors
H Donor LogD (pH = 5.5) 0.6325846 
LogD (pH = 7.4) -1.0629705  Log P 2.2294 
Molar Refractivity 51.0866 cm3 Polarizability 21.424845 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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