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99768-12-4 molecular structure
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[4-(acetyloxy)phenyl]boronic acid

ChemBase ID: 90236
Molecular Formular: C8H9BO4
Molecular Mass: 179.96566
Monoisotopic Mass: 180.05938917
SMILES and InChIs

SMILES:
B(c1ccc(cc1)OC(=O)C)(O)O
Canonical SMILES:
OB(c1ccc(cc1)OC(=O)C)O
InChI:
InChI=1S/C8H9BO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5,11-12H,1H3
InChIKey:
VILXJXDXZGKJLU-UHFFFAOYSA-N

Cite this record

CBID:90236 http://www.chembase.cn/molecule-90236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(acetyloxy)phenyl]boronic acid
IUPAC Traditional name
4-(acetyloxy)phenylboronic acid
Synonyms
4-Boronophenyl acetate
4-Acetoxybenzeneboronic acid 97%
4-Acetyloxyphenylboronic acid
4-Acetoxybenzeneboronic acid
4-(Methoxycarbonyl)phenylboronic acid
Methyl 4-boronobenzoate
4-(Methoxycarbonyl)benzeneboronic acid
4-乙酰氧基苯硼酸
4-(甲氧羰基)苯硼酸
CAS Number
99768-12-4
177490-82-3
MDL Number
MFCD01632203
MFCD09027198
PubChem SID
162077073
PubChem CID
44119577

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119577 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.791292  H Acceptors
H Donor LogD (pH = 5.5) 1.1384792 
LogD (pH = 7.4) 1.1215017  Log P 1.1387 
Molar Refractivity 41.7359 cm3 Polarizability 17.984426 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
197-200°C expand Show data source
220-224°C expand Show data source
220-225°C expand Show data source
Density
1.250 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon 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 expand Show data source
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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