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505083-04-5 molecular structure
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[3-fluoro-4-(methoxycarbonyl)phenyl]boronic acid

ChemBase ID: 32803
Molecular Formular: C8H8BFO4
Molecular Mass: 197.9561232
Monoisotopic Mass: 198.04996736
SMILES and InChIs

SMILES:
c1(cc(c(cc1)C(=O)OC)F)B(O)O
Canonical SMILES:
COC(=O)c1ccc(cc1F)B(O)O
InChI:
InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3
InChIKey:
YZYGXFXSMDUXJT-UHFFFAOYSA-N

Cite this record

CBID:32803 http://www.chembase.cn/molecule-32803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-fluoro-4-(methoxycarbonyl)phenyl]boronic acid
IUPAC Traditional name
3-fluoro-4-(methoxycarbonyl)phenylboronic acid
Synonyms
Methyl 4-borono-2-fluorobenzoate
3-Fluoro-4-(methoxycarbonyl)benzeneboronic acid
3-Fluoro-4-methoxycarbonylphenylboronic acid
CAS Number
505083-04-5
MDL Number
MFCD04115665
PubChem SID
160996110
PubChem CID
2782818

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.3803625  H Acceptors
H Donor LogD (pH = 5.5) 1.9263314 
LogD (pH = 7.4) 1.8839045  Log P 1.9269 
Molar Refractivity 42.8452 cm3 Polarizability 17.744888 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180-184°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon 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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