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480438-54-8 molecular structure
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[3-fluoro-4-(propan-2-yloxy)phenyl]boronic acid

ChemBase ID: 145042
Molecular Formular: C9H12BFO3
Molecular Mass: 197.9991832
Monoisotopic Mass: 198.08635286
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)F)OC(C)C)(O)O
Canonical SMILES:
CC(Oc1ccc(cc1F)B(O)O)C
InChI:
InChI=1S/C9H12BFO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6,12-13H,1-2H3
InChIKey:
XZQQJUVWZYJYPN-UHFFFAOYSA-N

Cite this record

CBID:145042 http://www.chembase.cn/molecule-145042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-fluoro-4-(propan-2-yloxy)phenyl]boronic acid
IUPAC Traditional name
3-fluoro-4-isopropoxyphenylboronic acid
Synonyms
3-Fluoro-4-isopropoxybenzeneboronic acid
[3-Fluoro-4-(1-methylethoxy)phenyl]boronic acid
3-Fluoro-4-isopropoxyphenylboronic acid
3-FLUORO-4-ISOPROPOXYPHENYLBORONIC ACID
3-氟-4-异丙氧基苯基硼酸
CAS Number
480438-54-8
MDL Number
MFCD05865163
PubChem SID
24880149
162239252
PubChem CID
16217198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 46.4505 cm3 Polarizability 19.43281 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 8.720835 
H Acceptors H Donor
LogD (pH = 5.5) 2.2819402  LogD (pH = 7.4) 2.2620416 
Log P 2.2822 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112-117 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C9H12BFO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 564060 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle
Application
Reactant involved in:
• Synthesis of azaxanthene based selective glucocorticoid receptor modulators1
• Suzuki and Stille coupling for synthesis of oral venous antithrombotic drugs2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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