CAS 159020-59-4 3-Fluoro-5-(trifluoromethyl)benzeneboronic acid (HCID 2783192)

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Basic information

CAS: 159020-59-4
Standard SMILES: OB(O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: WEMCWZGCSRGJGW-UHFFFAOYSA-N
Molecular formula: C7H5BF4O2
Average molar mass: 207.92 g/mol
Monoisotopic mass: 208.03187268

Names & identifiers

Preferred name: 3-Fluoro-5-(trifluoromethyl)benzeneboronic acid
IUPAC: [3-fluoro-5-(trifluoromethyl)phenyl]boronic acid
English name: 3-Fluoro-5-(trifluoromethyl)benzene boronic acid
Molecular formula: C7H5BF4O2
Molecular weight: 207.92

Names & synonyms

3-FLUORO-5-(TRIFLUOROMETHYL)BENZENEBORONIC ACIDRefChem:501834640-289-6159020-59-4(3-Fluoro-5-(trifluoromethyl)phenyl)boronic acid3-Fluoro-5-(trifluoromethyl)phenylboronic acid[3-fluoro-5-(trifluoromethyl)phenyl]boronic Acid3-FLUORO-5-TRIFLUOROMETHYLPHENYLBORONIC ACIDMFCD066577353-(Trifluoromethyl)-5-fluorophenylboronic acidSCHEMBL491507Boronic acid, B-[3-fluoro-5-(trifluoromethyl)phenyl]-

Show more names

5-Fluoro-3-trifluoromethylbenzeneboronic acid3-Fluoro-5-(trifluoromethyl)benzeneboronic acid 99%[3-fluoro-5-(trifluoromethyl)phenyl]boronic acid(SALTDATA: FREE)3-Fluoro-5-(trifluoromethyl)phenylboronic Acid (contains varying amounts of Anhydride)

DTXSID00382499AKOS006222093AB256653-Borono-5-fluorobenzotrifluoride3-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]BORONIC ACID(3-Fluoro-5-Trifluoromethylphenyl)Boronic Acid3-(Trifluoromethyl)-5-fluoro-phenylboronic acidSBB071060

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 197

Physicochemical properties

Melting point: 168 °C · 168°C(lit.)
Boiling point: 264 · 264.0±50.0 °C(Predicted)
Density: 1.44 · 1.44±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
form: Powder
pka: 6.52 · 6.52±0.10(Predicted)
color: White to cream
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Hazard Note: Irritant/Keep Cold
HazardClass: IRRITANT
HS Code: 29310099 · 29310099

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.