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874219-60-0 molecular structure
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{2-fluoro-5-[2-(formyloxy)ethyl]phenyl}boronic acid

ChemBase ID: 298355
Molecular Formular: C9H10BFO4
Molecular Mass: 211.9827032
Monoisotopic Mass: 212.06561742
SMILES and InChIs

SMILES:
B(c1cc(ccc1F)CCOC=O)(O)O
Canonical SMILES:
O=COCCc1ccc(c(c1)B(O)O)F
InChI:
InChI=1S/C9H10BFO4/c11-9-2-1-7(3-4-15-6-12)5-8(9)10(13)14/h1-2,5-6,13-14H,3-4H2
InChIKey:
BVZGLVDIWHZDOG-UHFFFAOYSA-N

Cite this record

CBID:298355 http://www.chembase.cn/molecule-298355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-fluoro-5-[2-(formyloxy)ethyl]phenyl}boronic acid
IUPAC Traditional name
2-fluoro-5-[2-(formyloxy)ethyl]phenylboronic acid
Synonyms
Ethyl 3-borono-4-fluorobenzoate
5-Ethoxycarbonyl-2-fluorobenzeneboronic acid
5-乙氧基羰基-2-氟苯硼酸
CAS Number
874219-60-0
MDL Number
MFCD08235094
PubChem SID
180683886
PubChem CID
73995524

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.1782055  H Acceptors
H Donor LogD (pH = 5.5) 1.5224948 
LogD (pH = 7.4) 1.45678  Log P 1.5234 
Molar Refractivity 47.0518 cm3 Polarizability 19.586649 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97-99°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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