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1246633-54-4 molecular structure
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[2-fluoro-6-(hydroxymethyl)phenyl]boronic acid

ChemBase ID: 291249
Molecular Formular: C7H8BFO3
Molecular Mass: 169.9460232
Monoisotopic Mass: 170.05505274
SMILES and InChIs

SMILES:
OCc1c(B(O)O)c(F)ccc1
Canonical SMILES:
OCc1cccc(c1B(O)O)F
InChI:
InChI=1S/C7H8BFO3/c9-6-3-1-2-5(4-10)7(6)8(11)12/h1-3,10-12H,4H2
InChIKey:
CITKAVQBGQMNCG-UHFFFAOYSA-N

Cite this record

CBID:291249 http://www.chembase.cn/molecule-291249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-fluoro-6-(hydroxymethyl)phenyl]boronic acid
IUPAC Traditional name
2-fluoro-6-(hydroxymethyl)phenylboronic acid
Synonyms
(2-Fluoro-6-(hydroxymethyl)phenyl)boronic acid
CAS Number
1246633-54-4
MDL Number
MFCD18383507
PubChem SID
180676780
PubChem CID
53216581

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230972 Please log in.
Data Source Data ID
PubChem 53216581 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.073673  H Acceptors
H Donor LogD (pH = 5.5) 0.94284874 
LogD (pH = 7.4) 0.8608763  Log P 0.944 
Molar Refractivity 37.6358 cm3 Polarizability 15.726707 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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