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913835-58-2 molecular structure
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{3-fluoro-4-[(N-hydroxyformamido)methyl]phenyl}boronic acid

ChemBase ID: 298198
Molecular Formular: C8H9BFNO4
Molecular Mass: 212.9707632
Monoisotopic Mass: 213.06086639
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)F)CN(C=O)O)(O)O
Canonical SMILES:
O=CN(Cc1ccc(cc1F)B(O)O)O
InChI:
InChI=1S/C8H9BFNO4/c10-8-3-7(9(13)14)2-1-6(8)4-11(15)5-12/h1-3,5,13-15H,4H2
InChIKey:
KALFPEAKGNXTAJ-UHFFFAOYSA-N

Cite this record

CBID:298198 http://www.chembase.cn/molecule-298198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-fluoro-4-[(N-hydroxyformamido)methyl]phenyl}boronic acid
IUPAC Traditional name
3-fluoro-4-[(N-hydroxyformamido)methyl]phenylboronic acid
Synonyms
3-Fluoro-4-(methoxyaminocarbonyl)phenylboronic acid
3-Fluoro-4-(methoxycarbamoyl)benzeneboronic acid
3-氟-4-(甲氧基氨甲酰基)苯硼酸
CAS Number
913835-58-2
MDL Number
MFCD08436059
PubChem SID
180683729
PubChem CID
73995388

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.063326  H Acceptors
H Donor LogD (pH = 5.5) 0.41032037 
LogD (pH = 7.4) 0.32315025  Log P 0.4115 
Molar Refractivity 46.0112 cm3 Polarizability 18.866922 Å3
Polar Surface Area 81.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161-163°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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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