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330793-45-8 molecular structure
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[4-(phenylcarbamoyl)phenyl]boronic acid

ChemBase ID: 88365
Molecular Formular: C13H12BNO3
Molecular Mass: 241.05028
Monoisotopic Mass: 241.09102365
SMILES and InChIs

SMILES:
B(c1ccc(cc1)C(=O)Nc1ccccc1)(O)O
Canonical SMILES:
OB(c1ccc(cc1)C(=O)Nc1ccccc1)O
InChI:
InChI=1S/C13H12BNO3/c16-13(15-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(17)18/h1-9,17-18H,(H,15,16)
InChIKey:
DAUSGSRIYCUJDK-UHFFFAOYSA-N

Cite this record

CBID:88365 http://www.chembase.cn/molecule-88365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(phenylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
4-(phenylcarbamoyl)phenylboronic acid
Synonyms
(4-PHENYLAMINOCARBONYLPHENYL)BORONIC ACID
N-Phenyl 4-boronobenzamide
4-Phenylcarbamoylbenzeneboronic acid
4-(Phenylaminocarbonyl)benzeneboronic acid 97%
4-苯基氨甲酰基苯硼酸
CAS Number
330793-45-8
MDL Number
MFCD04115683
PubChem SID
162075325
PubChem CID
11096747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11096747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 8.5444765 
H Acceptors H Donor
LogD (pH = 5.5) 2.6953104  LogD (pH = 7.4) 2.6657836 
Log P 2.6957  Molar Refractivity 66.137 cm3
Polarizability 26.139595 Å3 Polar Surface Area 69.56 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210-216°C expand Show data source
210-216°C expand Show data source
Storage Warning
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
97% 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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