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252663-47-1 molecular structure
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[4-(benzylcarbamoyl)phenyl]boronic acid

ChemBase ID: 74676
Molecular Formular: C14H14BNO3
Molecular Mass: 255.07686
Monoisotopic Mass: 255.10667371
SMILES and InChIs

SMILES:
N(C(=O)c1ccc(cc1)B(O)O)Cc1ccccc1
Canonical SMILES:
OB(c1ccc(cc1)C(=O)NCc1ccccc1)O
InChI:
InChI=1S/C14H14BNO3/c17-14(16-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(18)19/h1-9,18-19H,10H2,(H,16,17)
InChIKey:
AAUCAVUVHBOOPF-UHFFFAOYSA-N

Cite this record

CBID:74676 http://www.chembase.cn/molecule-74676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(benzylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
4-(benzylcarbamoyl)phenylboronic acid
Synonyms
4-(N-Benzylaminocarbonyl)benzeneboronic acid 98%
4-(N-BENZYLAMINOCARBONYL)PHENYLBORONIC ACID
4-(Benzylaminocarbonyl)phenylboronic acid
N-Benzyl 4-boronobenzamide
4-(Benzylcarbamoyl)benzeneboronic acid
4-(苄基氨甲酰基)苯硼酸
CAS Number
252663-47-1
MDL Number
MFCD03411953
PubChem SID
162039595
PubChem CID
2773243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.5975275  H Acceptors
H Donor LogD (pH = 5.5) 2.313655 
LogD (pH = 7.4) 2.287421  Log P 2.314 
Molar Refractivity 69.1912 cm3 Polarizability 27.79653 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
212-218°C expand Show data source
212-218°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold 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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