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854778-31-7 molecular structure
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[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid

ChemBase ID: 98077
Molecular Formular: C7H8BFO3
Molecular Mass: 169.9460232
Monoisotopic Mass: 170.05505274
SMILES and InChIs

SMILES:
B(c1cc(c(cc1)F)CO)(O)O
Canonical SMILES:
OCc1cc(ccc1F)B(O)O
InChI:
InChI=1S/C7H8BFO3/c9-7-2-1-6(8(11)12)3-5(7)4-10/h1-3,10-12H,4H2
InChIKey:
PWMOQHMTXJYUGE-UHFFFAOYSA-N

Cite this record

CBID:98077 http://www.chembase.cn/molecule-98077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid
IUPAC Traditional name
4-fluoro-3-(hydroxymethyl)phenylboronic acid
Synonyms
4-Fluoro-3-methoxyphenylboronic acid
4-Fluoro-3-methoxybenzeneboronic acid
[4-Fluoro-3-(hydroxymethyl)phenyl]boronic acid
4-FLUORO-3-(HYDROXYMETHYL)BENZENEBORONIC ACID
4-Fluoro-3-(hydroxymethyl)benzeneboronic acid 98%
4-氟-3-甲氧基苯硼酸
CAS Number
854778-31-7
481681-02-1
MDL Number
MFCD08235075
MFCD08056358
PubChem SID
162084543
PubChem CID
21865588

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.757748  H Acceptors
H Donor LogD (pH = 5.5) 0.94376147 
LogD (pH = 7.4) 0.9254497  Log P 0.944 
Molar Refractivity 37.6358 cm3 Polarizability 15.723607 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
124-126°C expand Show data source
189-191°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
26-37-60 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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