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957062-68-9 molecular structure
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(2-ethoxy-6-fluorophenyl)boronic acid

ChemBase ID: 32703
Molecular Formular: C8H10BFO3
Molecular Mass: 183.9726032
Monoisotopic Mass: 184.0707028
SMILES and InChIs

SMILES:
c1(c(cccc1F)OCC)B(O)O
Canonical SMILES:
CCOc1cccc(c1B(O)O)F
InChI:
InChI=1S/C8H10BFO3/c1-2-13-7-5-3-4-6(10)8(7)9(11)12/h3-5,11-12H,2H2,1H3
InChIKey:
HJRTVQOQSGKXOM-UHFFFAOYSA-N

Cite this record

CBID:32703 http://www.chembase.cn/molecule-32703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-ethoxy-6-fluorophenyl)boronic acid
IUPAC Traditional name
2-ethoxy-6-fluorophenylboronic acid
Synonyms
2-Ethoxy-6-fluorophenylboronic acid
2-Ethoxy-6-fluorophenylboronic acid
2-乙氧基-6-氟苯硼酸
CAS Number
957062-68-9
MDL Number
MFCD05664322
PubChem SID
160996010
24881516
PubChem CID
16217469

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8927073  H Acceptors
H Donor LogD (pH = 5.5) 1.8673549 
LogD (pH = 7.4) 1.7484612  Log P 1.8691 
Molar Refractivity 42.0317 cm3 Polarizability 17.609709 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
127-132 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H10BFO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 594504 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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