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1217500-66-7 molecular structure
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[2-fluoro-3-(2-methylpropoxy)phenyl]boronic acid

ChemBase ID: 291252
Molecular Formular: C10H14BFO3
Molecular Mass: 212.0257632
Monoisotopic Mass: 212.10200293
SMILES and InChIs

SMILES:
CC(C)COc1c(F)c(B(O)O)ccc1
Canonical SMILES:
OB(c1cccc(c1F)OCC(C)C)O
InChI:
InChI=1S/C10H14BFO3/c1-7(2)6-15-9-5-3-4-8(10(9)12)11(13)14/h3-5,7,13-14H,6H2,1-2H3
InChIKey:
BWKSJTLWBHWGNM-UHFFFAOYSA-N

Cite this record

CBID:291252 http://www.chembase.cn/molecule-291252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-fluoro-3-(2-methylpropoxy)phenyl]boronic acid
IUPAC Traditional name
2-fluoro-3-(2-methylpropoxy)phenylboronic acid
Synonyms
(2-Fluoro-3-isobutoxyphenyl)boronic acid
CAS Number
1217500-66-7
MDL Number
MFCD12546465
PubChem SID
180676783
PubChem CID
46739338

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230976 Please log in.
Data Source Data ID
PubChem 46739338 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.11344  H Acceptors
H Donor LogD (pH = 5.5) 2.7394493 
LogD (pH = 7.4) 2.6640522  Log P 2.7405 
Molar Refractivity 51.0273 cm3 Polarizability 21.264906 Å3
Polar Surface Area 49.69 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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