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380430-62-6 molecular structure
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{3-[(benzyloxy)carbonyl]-5-nitrophenyl}boronic acid

ChemBase ID: 74677
Molecular Formular: C14H12BNO6
Molecular Mass: 301.05918
Monoisotopic Mass: 301.07576751
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(cc(c1)B(O)O)C(=O)OCc1ccccc1)[O-]
Canonical SMILES:
OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)OCc1ccccc1)O
InChI:
InChI=1S/C14H12BNO6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8,18-19H,9H2
InChIKey:
YDPDKQXYZBUILB-UHFFFAOYSA-N

Cite this record

CBID:74677 http://www.chembase.cn/molecule-74677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(benzyloxy)carbonyl]-5-nitrophenyl}boronic acid
IUPAC Traditional name
3-[(benzyloxy)carbonyl]-5-nitrophenylboronic acid
Synonyms
(3-Benzyloxycarbonyl-5-nitrophenyl)boronic acid
3-Benzyloxycarbonyl-5-nitrophenylboronic acid
Benzyl 3-borono-5-nitrobenzoate
3-Benzyloxycarbonyl-5-nitrobenzeneboronic acid
3-苄氧基羰基-5-硝基苯硼酸
CAS Number
380430-62-6
MDL Number
MFCD03411934
PubChem SID
162039596
PubChem CID
2773247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.207237  H Acceptors
H Donor LogD (pH = 5.5) 3.5167532 
LogD (pH = 7.4) 3.4549992  Log P 3.5176 
Molar Refractivity 73.5619 cm3 Polarizability 29.4587 Å3
Polar Surface Area 109.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-148°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
95% expand Show data source
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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