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352534-79-3 molecular structure
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(2-fluoro-5-formylphenyl)boronic acid

ChemBase ID: 32742
Molecular Formular: C7H6BFO3
Molecular Mass: 167.9301432
Monoisotopic Mass: 168.03940267
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C=O)F)B(O)O
Canonical SMILES:
O=Cc1ccc(c(c1)B(O)O)F
InChI:
InChI=1S/C7H6BFO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-4,11-12H
InChIKey:
SQSWYWCEKCVQEA-UHFFFAOYSA-N

Cite this record

CBID:32742 http://www.chembase.cn/molecule-32742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-fluoro-5-formylphenyl)boronic acid
IUPAC Traditional name
2-fluoro-5-formylphenylboronic acid
Synonyms
2-Fluoro-5-formylbenzeneboronic acid
2-Fluoro-5-formylphenylboronic acid
3-Borono-4-fluorobenzaldehyde
2-Fluoro-5-formylphenylboronic acid
2-Fluoro-5-formylbenzeneboronic acid
2-氟-5-甲酰苯硼酸
CAS Number
352534-79-3
MDL Number
MFCD03095100
PubChem SID
160996049
PubChem CID
2763240

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 8.080891 
H Acceptors H Donor
LogD (pH = 5.5) 1.4536678  LogD (pH = 7.4) 1.3729272 
Log P 1.4548  Molar Refractivity 37.4039 cm3
Polarizability 15.177494 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168-171°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
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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