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871329-85-0 molecular structure
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[3-(ethoxycarbonyl)-5-fluorophenyl]boronic acid

ChemBase ID: 94422
Molecular Formular: C9H10BFO4
Molecular Mass: 211.9827032
Monoisotopic Mass: 212.06561742
SMILES and InChIs

SMILES:
B(c1cc(cc(c1)F)C(=O)OCC)(O)O
Canonical SMILES:
CCOC(=O)c1cc(F)cc(c1)B(O)O
InChI:
InChI=1S/C9H10BFO4/c1-2-15-9(12)6-3-7(10(13)14)5-8(11)4-6/h3-5,13-14H,2H2,1H3
InChIKey:
HJLWJMNBGUVWFR-UHFFFAOYSA-N

Cite this record

CBID:94422 http://www.chembase.cn/molecule-94422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(ethoxycarbonyl)-5-fluorophenyl]boronic acid
IUPAC Traditional name
3-(ethoxycarbonyl)-5-fluorophenylboronic acid
Synonyms
3-Fluoro-5-(ethoxycarbonyl)benzeneboronic acid 97%
(3-(Ethoxycarbonyl)-5-fluorophenyl)boronic acid
3-FLUORO-5-ETHOXYCARBONYLPHENYLBORONIC ACID
CAS Number
871329-85-0
MDL Number
MFCD07363792
PubChem SID
162081076
PubChem CID
44717208

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.409472  H Acceptors
H Donor LogD (pH = 5.5) 2.2688682 
LogD (pH = 7.4) 2.2290685  Log P 2.2694 
Molar Refractivity 47.5938 cm3 Polarizability 19.559978 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
146-150°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source
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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