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913835-56-0 molecular structure
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2-[3-(dihydroxyboranyl)-5-fluorophenoxy]acetic acid

ChemBase ID: 98079
Molecular Formular: C8H8BFO5
Molecular Mass: 213.9555232
Monoisotopic Mass: 214.04488198
SMILES and InChIs

SMILES:
B(c1cc(cc(c1)F)OCC(=O)O)(O)O
Canonical SMILES:
OC(=O)COc1cc(F)cc(c1)B(O)O
InChI:
InChI=1S/C8H8BFO5/c10-6-1-5(9(13)14)2-7(3-6)15-4-8(11)12/h1-3,13-14H,4H2,(H,11,12)
InChIKey:
AZIUTOMDLIOGHF-UHFFFAOYSA-N

Cite this record

CBID:98079 http://www.chembase.cn/molecule-98079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(dihydroxyboranyl)-5-fluorophenoxy]acetic acid
IUPAC Traditional name
3-(dihydroxyboranyl)-5-fluorophenoxyacetic acid
Synonyms
3-Carboxymethoxy-5-fluorophenylboronic acid
2-(3-Borono-5-fluorophenoxy)acetic acid
3-Carboxymethoxy-5-fluorobenzeneboronic acid
2-(3-Borono-5-fluorophenoxy)acetic acid
3-(Carboxymethoxy)-5-fluorobenzeneboronic acid 96%
3-羧基甲氧基-5-氟苯硼酸
CAS Number
913835-56-0
MDL Number
MFCD08436015
PubChem SID
162084545
PubChem CID
44717594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7469335  H Acceptors
H Donor LogD (pH = 5.5) -1.637411 
LogD (pH = 7.4) -2.6022336  Log P 1.0684 
Molar Refractivity 43.3677 cm3 Polarizability 18.290934 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230-232°C expand Show data source
Storage Warning
Irritant/Keep Cold 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 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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