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874289-40-4 molecular structure
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[2-fluoro-5-(formamidomethyl)phenyl]boronic acid

ChemBase ID: 298370
Molecular Formular: C8H9BFNO3
Molecular Mass: 196.9713632
Monoisotopic Mass: 197.06595177
SMILES and InChIs

SMILES:
B(c1cc(ccc1F)CNC=O)(O)O
Canonical SMILES:
O=CNCc1ccc(c(c1)B(O)O)F
InChI:
InChI=1S/C8H9BFNO3/c10-8-2-1-6(4-11-5-12)3-7(8)9(13)14/h1-3,5,13-14H,4H2,(H,11,12)
InChIKey:
CGSDBMRVVOEPKX-UHFFFAOYSA-N

Cite this record

CBID:298370 http://www.chembase.cn/molecule-298370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-fluoro-5-(formamidomethyl)phenyl]boronic acid
IUPAC Traditional name
2-fluoro-5-(formamidomethyl)phenylboronic acid
Synonyms
2-Fluoro-5-(methylaminocarbonyl)phenylboronic acid
2-Fluoro-5-(methylcarbamoyl)benzeneboronic acid
2-氟-5-(甲基氨甲酰基)苯硼酸
CAS Number
874289-40-4
MDL Number
MFCD08436028
PubChem SID
180683901
PubChem CID
73995538

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.168947  H Acceptors
H Donor LogD (pH = 5.5) 0.6207752 
LogD (pH = 7.4) 0.5537506  Log P 0.6217 
Molar Refractivity 44.2466 cm3 Polarizability 18.177128 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
174-176°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
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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