2-Fluoro-5-(trifluoromethyl)phenylboronic acid

HCID 2763301

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Basic information

CAS: 352535-96-7
Standard SMILES: OB(O)c1cc(C(F)(F)F)ccc1F
InChIKey: KUHVVLFCTMTYGR-UHFFFAOYSA-N
Molecular formula: C7H5BF4O2
Average molar mass: 207.92 g/mol
Monoisotopic mass: 208.03187268

Names & identifiers

Preferred name: 2-Fluoro-5-(trifluoromethyl)phenylboronic acid
IUPAC: [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid
English name: 2-Fluoro-5-(trifluoromethyl)phenylboronic acid
Molecular formula: C7H5BF4O2
Molecular weight: 207.92

Names & synonyms

352535-96-72-Fluoro-5-(trifluoromethyl)phenylboronic acid2-fluoro-5-(trifluoromethyl)benzeneboronic acidDTXSID30376881RefChem:472462DTXCID80327909672-930-0(2-Fluoro-5-(trifluoromethyl)phenyl)boronic acid[2-fluoro-5-(trifluoromethyl)phenyl]boronic AcidMFCD037015382-fluoro-5-trifluoromethylphenylboronic acidBORONIC ACID, [2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]-

Show more names

AKOS BRN-0988Fluoro-5-(trifluoroMethyl)phenylboroni2-FLUORO-5-(TRIFLUOROMETHYL)PHENYLBORON&2-fluoro-5-(trifluoromethyl)phenyl]boronicaci2-Fluoro-5-(trifluoromethyl)benzeneboronicacid98%2-Fluoro-5-(trifluoroMethyl)phenylboronic Acid 2-Fluoro-5-(trifluoromethyl)benzeneboronic acid 98%

SY009437F0788EN300-190909[2-fluoro-5-(trifluoromethyl)phenyl]-boronic acid2-fluoro-5-(tr2-fluoro-5-(trifluoromethyl)boronic acidSCHEMBL319539SCHEMBL29525163

Database identifiers

CAS: 352535-96-7
PubChem CID: 2763301
DTXSID: DTXSID30376881
EC Number: 672-930-0
Nikkaji: J2.752.049I

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: 104 · 104-109 °C(lit.)
Boiling point: 262 ℃ · 262℃
Density: 1.44 · 1.44
Flash point: 113 ℃ · 113℃
storage temp.: Keep Cold
solubility: soluble in Methanol
form: Powder
pka: 7.35 · 7.35±0.58(Predicted)
color: White
InChI: 1S/C7H5BF4O2/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,13-14H
InChIKey: KUHVVLFCTMTYGR-UHFFFAOYSA-N
SMILES: OB(O)c1cc(ccc1F)C(F)(F)F
CAS DataBase Reference: 352535 · 352535-96-7(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
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
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36-24/25
WGK Germany: 3 · 3
Hazard Note: Irritant/Keep Cold
HazardClass: IRRITANT, KEEP COLD
HS Code: 29319090 · 29319090
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29319090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant/Keep Cold
safety_code: 26-36-24/25
hazard_class: IRRITANT, KEEP COLD
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Usessuzuki reaction

UsesReactant for:Functionalization via lithiation and reaction with electrophilesSelective rhodium-catalyzed conjugate addition reactionsPreparation of inhibitors of kinesin spindle protein (KSP) for potential use as antitumor agents