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850567-26-9 molecular structure
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{3-[(N-hydroxyformamido)methyl]phenyl}boronic acid

ChemBase ID: 298365
Molecular Formular: C8H10BNO4
Molecular Mass: 194.9803
Monoisotopic Mass: 195.07028821
SMILES and InChIs

SMILES:
B(c1cccc(c1)CN(C=O)O)(O)O
Canonical SMILES:
O=CN(Cc1cccc(c1)B(O)O)O
InChI:
InChI=1S/C8H10BNO4/c11-6-10(14)5-7-2-1-3-8(4-7)9(12)13/h1-4,6,12-14H,5H2
InChIKey:
VACJTMLTBVKLSD-UHFFFAOYSA-N

Cite this record

CBID:298365 http://www.chembase.cn/molecule-298365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(N-hydroxyformamido)methyl]phenyl}boronic acid
IUPAC Traditional name
3-[(N-hydroxyformamido)methyl]phenylboronic acid
Synonyms
3-(Methyloxyaminocarbonyl)phenylboronic acid
3-(Methoxycarbamoyl)benzeneboronic acid
3-(甲氧基氨甲酰基)苯硼酸
CAS Number
850567-26-9
MDL Number
MFCD04115698
PubChem SID
180683896
PubChem CID
73995534

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.121947  H Acceptors
H Donor LogD (pH = 5.5) 0.2709693 
LogD (pH = 7.4) 0.19460836  Log P 0.272 
Molar Refractivity 45.7948 cm3 Polarizability 19.087118 Å3
Polar Surface Area 81.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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