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850593-06-5 molecular structure
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(3-fluoro-5-methylphenyl)boronic acid

ChemBase ID: 32904
Molecular Formular: C7H8BFO2
Molecular Mass: 153.9466232
Monoisotopic Mass: 154.06013812
SMILES and InChIs

SMILES:
c1(cc(cc(c1)F)C)B(O)O
Canonical SMILES:
Cc1cc(F)cc(c1)B(O)O
InChI:
InChI=1S/C7H8BFO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,10-11H,1H3
InChIKey:
QQPLHUGOUZKARP-UHFFFAOYSA-N

Cite this record

CBID:32904 http://www.chembase.cn/molecule-32904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-fluoro-5-methylphenyl)boronic acid
IUPAC Traditional name
3-fluoro-5-methylphenylboronic acid
Synonyms
5-Fluoro-3-methylphenylboronic acid
3-Borono-5-fluorotoluene
3-Fluoro-5-methylbenzeneboronic acid 98%
3-Fluoro-5-methylphenylboronic acid
5-Fluoro-m-tolylboronic acid
3-Fluoro-5-methylbenzeneboronic acid
(3-Fluoro-5-methylphenyl)boronic acid
3-FLUORO-5-METHYLPHENYLBORONIC ACID
3-氟-5-甲基苯硼酸
CAS Number
850593-06-5
MDL Number
MFCD07363785
PubChem SID
160996211
PubChem CID
19261265

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.609422  H Acceptors
H Donor LogD (pH = 5.5) 2.2461643 
LogD (pH = 7.4) 2.2206187  Log P 2.2465 
Molar Refractivity 35.8611 cm3 Polarizability 14.983081 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216-222°C expand Show data source
216-222°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold 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
26-37-60 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
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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