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874219-59-7 molecular structure
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3-(dihydroxyboranyl)-4-fluorobenzoic acid

ChemBase ID: 32899
Molecular Formular: C7H6BFO4
Molecular Mass: 183.9295432
Monoisotopic Mass: 184.03431729
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(=O)O)F)B(O)O
Canonical SMILES:
OB(c1cc(ccc1F)C(=O)O)O
InChI:
InChI=1S/C7H6BFO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H,10,11)
InChIKey:
YLZPFWJYAFZZHF-UHFFFAOYSA-N

Cite this record

CBID:32899 http://www.chembase.cn/molecule-32899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(dihydroxyboranyl)-4-fluorobenzoic acid
IUPAC Traditional name
3-(dihydroxyboranyl)-4-fluorobenzoic acid
Synonyms
3-Borono-4-fluorobenzoic acid
2-Fluoro-5-carboxybenzeneboronic acid
5-Carboxy-2-fluorobenzeneboronic acid 96%
5-Carboxy-2-fluorophenylboronic acid
2-氟-5-羧基苯硼酸
CAS Number
874219-59-7
MDL Number
MFCD08436065
PubChem SID
160996206
PubChem CID
21865593

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.118402  H Acceptors
H Donor LogD (pH = 5.5) -0.1027374 
LogD (pH = 7.4) -1.9054756  Log P 1.2952 
Molar Refractivity 38.0761 cm3 Polarizability 15.702218 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
224-226°C expand Show data source
224-226°C expand Show data source
Storage Warning
IRRITANT, KEEP COLD expand Show data source
Irritant/Keep Cold 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
96% 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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