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874288-06-9 molecular structure
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{4-[(2-fluorophenyl)carbamoyl]phenyl}boronic acid

ChemBase ID: 99376
Molecular Formular: C13H11BFNO3
Molecular Mass: 259.0407432
Monoisotopic Mass: 259.08160184
SMILES and InChIs

SMILES:
B(c1ccc(cc1)C(=O)Nc1c(cccc1)F)(O)O
Canonical SMILES:
O=C(c1ccc(cc1)B(O)O)Nc1ccccc1F
InChI:
InChI=1S/C13H11BFNO3/c15-11-3-1-2-4-12(11)16-13(17)9-5-7-10(8-6-9)14(18)19/h1-8,18-19H,(H,16,17)
InChIKey:
IMEVTROIYKNWMT-UHFFFAOYSA-N

Cite this record

CBID:99376 http://www.chembase.cn/molecule-99376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(2-fluorophenyl)carbamoyl]phenyl}boronic acid
IUPAC Traditional name
4-[(2-fluorophenyl)carbamoyl]phenylboronic acid
Synonyms
4-Borono-N-(2-fluorophenyl)benzamide
4-[(2-Fluorophenyl)carbamoyl]benzeneboronic acid 98%
4-(2-Fluorophenylcarbamoyl)benzeneboronic acid
4-(2-氟苯基氨甲酰基)苯硼酸
CAS Number
874288-06-9
MDL Number
MFCD09027205
PubChem SID
162085644
PubChem CID
44717608

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717608 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.543662  H Acceptors
H Donor LogD (pH = 5.5) 2.8348095 
LogD (pH = 7.4) 2.8052294  Log P 2.8352 
Molar Refractivity 66.3534 cm3 Polarizability 25.822075 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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