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871329-82-7 molecular structure
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(3-fluoro-5-hydroxyphenyl)boronic acid

ChemBase ID: 94319
Molecular Formular: C6H6BFO3
Molecular Mass: 155.9194432
Monoisotopic Mass: 156.03940267
SMILES and InChIs

SMILES:
B(c1cc(cc(c1)O)F)(O)O
Canonical SMILES:
Oc1cc(F)cc(c1)B(O)O
InChI:
InChI=1S/C6H6BFO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9-11H
InChIKey:
RMBFBZIEXCTPDB-UHFFFAOYSA-N

Cite this record

CBID:94319 http://www.chembase.cn/molecule-94319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-fluoro-5-hydroxyphenyl)boronic acid
IUPAC Traditional name
3-fluoro-5-hydroxyphenylboronic acid
Synonyms
3-Fluoro-5-hydroxybenzeneboronic acid 98%
3-FLUORO-5-HYDROXYBENZENEBORONIC ACID
3-Fluoro-5-hydroxybenzeneboronic acid
3-氟-5-羟基苯硼酸
CAS Number
871329-82-7
MDL Number
MFCD07363778
PubChem SID
162080973
PubChem CID
44717308

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717308 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8155947  H Acceptors
H Donor LogD (pH = 5.5) 1.4928108 
LogD (pH = 7.4) 1.349437  Log P 1.4949 
Molar Refractivity 32.8008 cm3 Polarizability 13.898656 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
54-62°C expand Show data source
54-62°C expand Show data source
Storage Warning
Harmful 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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