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874287-99-7 molecular structure
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{4-[(4-bromophenyl)carbamoyl]phenyl}boronic acid

ChemBase ID: 87954
Molecular Formular: C13H11BBrNO3
Molecular Mass: 319.94634
Monoisotopic Mass: 319.00153562
SMILES and InChIs

SMILES:
B(c1ccc(cc1)C(=O)Nc1ccc(cc1)Br)(O)O
Canonical SMILES:
Brc1ccc(cc1)NC(=O)c1ccc(cc1)B(O)O
InChI:
InChI=1S/C13H11BBrNO3/c15-11-5-7-12(8-6-11)16-13(17)9-1-3-10(4-2-9)14(18)19/h1-8,18-19H,(H,16,17)
InChIKey:
FBTLHSKBTDKVGQ-UHFFFAOYSA-N

Cite this record

CBID:87954 http://www.chembase.cn/molecule-87954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(4-bromophenyl)carbamoyl]phenyl}boronic acid
IUPAC Traditional name
4-[(4-bromophenyl)carbamoyl]phenylboronic acid
Synonyms
4-(4-Bromophenylcarbamoyl)phenylboronic acid
4-(4-Bromophenylcarbamoyl)benzeneboronic acid
N-4-Bromophenyl 4-boronobenzamide
4-[(4-Bromophenyl)carbamoyl]benzeneboronic acid
4-(4-溴苯基氨甲酰基)苯硼酸
CAS Number
874287-99-7
MDL Number
MFCD09027201
PubChem SID
162074994
PubChem CID
44119160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.544472  H Acceptors
H Donor LogD (pH = 5.5) 3.4871104 
LogD (pH = 7.4) 3.4575832  Log P 3.4875 
Molar Refractivity 73.7598 cm3 Polarizability 28.923187 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
268-275°C expand Show data source
Storage Warning
Irritant 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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