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480438-63-9 molecular structure
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[5-fluoro-2-(propan-2-yloxy)phenyl]boronic acid

ChemBase ID: 145115
Molecular Formular: C9H12BFO3
Molecular Mass: 197.9991832
Monoisotopic Mass: 198.08635286
SMILES and InChIs

SMILES:
B(c1cc(ccc1OC(C)C)F)(O)O
Canonical SMILES:
CC(Oc1ccc(cc1B(O)O)F)C
InChI:
InChI=1S/C9H12BFO3/c1-6(2)14-9-4-3-7(11)5-8(9)10(12)13/h3-6,12-13H,1-2H3
InChIKey:
HURKIYCPAQBJFZ-UHFFFAOYSA-N

Cite this record

CBID:145115 http://www.chembase.cn/molecule-145115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-fluoro-2-(propan-2-yloxy)phenyl]boronic acid
IUPAC Traditional name
5-fluoro-2-isopropoxyphenylboronic acid
Synonyms
5-Fluoro-2-isopropoxyphenylboronic acid
5-FLUORO-2-ISOPROPOXYPHENYLBORONIC ACID
5-氟-2-异丙氧基苯基硼酸
CAS Number
480438-63-9
MDL Number
MFCD06200684
PubChem SID
24880189
162239325
PubChem CID
16217206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.241916  H Acceptors
H Donor LogD (pH = 5.5) 2.281418 
LogD (pH = 7.4) 2.2240942  Log P 2.2822 
Molar Refractivity 46.4505 cm3 Polarizability 19.434563 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79-83 °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
Linear Formula
FC6H3(OCH(CH3)2)B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 564559 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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