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874290-62-7 molecular structure
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2-(dihydroxyboranyl)-4-fluorobenzoic acid

ChemBase ID: 32658
Molecular Formular: C7H6BFO4
Molecular Mass: 183.9295432
Monoisotopic Mass: 184.03431729
SMILES and InChIs

SMILES:
c1(c(ccc(c1)F)C(=O)O)B(O)O
Canonical SMILES:
Fc1ccc(c(c1)B(O)O)C(=O)O
InChI:
InChI=1S/C7H6BFO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,12-13H,(H,10,11)
InChIKey:
OSMLMMRXRIGREO-UHFFFAOYSA-N

Cite this record

CBID:32658 http://www.chembase.cn/molecule-32658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dihydroxyboranyl)-4-fluorobenzoic acid
IUPAC Traditional name
2-(dihydroxyboranyl)-4-fluorobenzoic acid
Synonyms
2-Carboxy-5-fluorophenylboronic acid
2-Borono-4-fluorobenzoic acid
2-Carboxy-5-fluorobenzeneboronic acid
CAS Number
874290-62-7
MDL Number
MFCD06656266
PubChem SID
160995965
PubChem CID
17998930

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5420475  H Acceptors
H Donor LogD (pH = 5.5) -0.6597653 
LogD (pH = 7.4) -2.1951804  Log P 1.2952 
Molar Refractivity 38.0761 cm3 Polarizability 15.7028885 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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