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14047-29-1 molecular structure
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4-(dihydroxyboranyl)benzoic acid

ChemBase ID: 2840
Molecular Formular: C7H7BO4
Molecular Mass: 165.93908
Monoisotopic Mass: 166.0437391
SMILES and InChIs

SMILES:
OB(O)c1ccc(cc1)C(=O)O
Canonical SMILES:
OB(c1ccc(cc1)C(=O)O)O
InChI:
InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKey:
SIAVMDKGVRXFAX-UHFFFAOYSA-N

Cite this record

CBID:2840 http://www.chembase.cn/molecule-2840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(dihydroxyboranyl)benzoic acid
IUPAC Traditional name
4-carboxyphenylboronic acid
Synonyms
4-Carboxyphenylboronic Acid
4-(Dihydroxyboronyl)benzoic acid
4-Boronobenzoic acid
4-Carboxybenzeneboronic acid
4-(dihydroxyboryl)benzoic acid
4-Carboxybenzeneboronic acid
4-Carboxylphenylboronic acid
4-Hydroxycarbonylphenyl boronic acid
NSC 221170
p-Carboxybenzeneboronic acid
p-Carboxyphenylboronic acid
p-Boronobenzoic acid
4-(Dihydroxyboryl)benzoic acid
4-Carboxyphenylboronic acid
4-Carboxyphenylboronic acid
4-Carboxybenzeneboronic acid
4-Boronobenzoic acid
4-(dihydroxyboranyl)benzoic acid
4-硼酸苯甲酸
4-羧基苯基硼酸
4-羧基苯硼酸
CAS Number
14047-29-1
EC Number
000-000-0
MDL Number
MFCD00151801
Beilstein Number
3031088
PubChem SID
24869234
46505503
160966288
PubChem CID
312183

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.585995  H Acceptors
H Donor LogD (pH = 5.5) -0.7564002 
LogD (pH = 7.4) -2.301376  Log P 1.1557 
Molar Refractivity 37.8597 cm3 Polarizability 15.906028 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.3  LOG S -2.15 
Solubility (Water) 1.17e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
218 - 220°C expand Show data source
220 °C (dec.)(lit.) expand Show data source
220°C expand Show data source
238-240°C expand Show data source
ca 220°C dec. expand Show data source
Hydrophobicity(logP)
1.338 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
CY8925000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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
H315-H319-H335-H303 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
HO2CC6H4B(OH)2 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB03140 external link
Drug information: experimental
Sigma Aldrich - 456772 external link
Packaging
1, 10 g in glass bottle
Application
Reactant involved in:
• Condensation reactions with stabilizer chains at the surface of polystyrene latex1
• Suzuki coupling reactions2
• Esterification3
• Derivatization of polyvinylamine4
• Synthesis of isotopically labeled mercury5
• Functionalization of poly-SiNW for detection of dopamine6
Reagent used for
• Suzuki-Miyaura cross-coupling
• Induction of pH sensitivity on fluorescence lifetime of quantum dots by NIR fluorescent dyes
• Bio-supported palladium nanoparticles as phosphine-free catalyst for Suzuki reaction in water
• Chan-Lam-type Copper (Cu)-catalyzed S-arylation with aryl boronic acids at room temperatureReagent used in Preparation of
• Isoquinolones via regioselective Suzuki-Miyaura cross-coupling and tandem palladium-catalyzed intramolecular aminocarbonylation and annulation
• Amprenavir-based P1-substituted bi-aryl derivatives as ultra-potent HIV-1 protease inhibitors
• Phenols via visible-light initiated aerobic oxidative hydroxylation of arylboronic acids using air as oxidant catalyzed by Ruthenium (Ru)-complex
• Glucose sensitive boronic acid-bearing block copolymers
• Trisulfonated calixarene upper-rim sulfonamido derivatives and their complexation with the trimethyllysine epigenetic mark

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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