2-(Trifluoromethyl)pyridine-4-boronic acid

HCID 45158880CAS 1093407-58-9

Substructure search Find similar structures

Basic information

Standard SMILES: OB(O)c1ccnc(C(F)(F)F)c1
InChIKey: PHLLTVDZCKUNJN-UHFFFAOYSA-N
Molecular formula: C6H5BF3NO2
Average molar mass: 190.92 g/mol
Monoisotopic mass: 191.03654346

Names & identifiers

Preferred name: 2-(Trifluoromethyl)pyridine-4-boronic acid
IUPAC: [2-(trifluoromethyl)-4-pyridinyl]boronic acid
English name: 2-(Trifluoromethyl)pyridine-4-boronic acid
Molecular formula: C6H5BF3NO2
Molecular weight: 190.92

Names & synonyms

2-(Trifluoromethyl)pyridine-4-boronic acidRefChem:462593687-913-31093407-58-9(2-(Trifluoromethyl)pyridin-4-yl)boronic acid2-(trifluoromethyl)pyridin-4-ylboronic acid[2-(trifluoromethyl)pyridin-4-yl]boronic acidMFCD116165222-Trifluoromethyl-pyridine-4-boronic acid[2-(TRIFLUOROMETHYL)-4-PYRIDYL]BORONIC ACID2-(Trifluoromethyl)pyridin-4-yl-4-boronic acidSCHEMBL454134

Show more names

4-Borono-2-(trifluoromethyl)pyridine2-Trifluoromethyl-4-pyridineboronic acid2-(Trifluoromethyl)-4-pyridylboronic acid2-(Trifluoromethyl)pyridine-4-boronicacid96%2-(Trifluoromethyl)pyridine-4-boronic acid 96%Boronic acid, B-[2-(trifluoromethyl)-4-pyridinyl]-(2-(Trifluoromethyl)pyridin-4-yl)boronic acid (contains varying amounts of Anhydride)

SCHEMBL29526015DTXSID30669780SBB091209AKOS006283519AB64438PS-9512SY025032DB-059886

Database identifiers

CAS: 1093407-58-9
PubChem CID: 45158880
DTXSID: DTXSID30669780
EC Number: 687-913-3

Properties

Computed structural properties

Topological polar surface area: 53.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 176

Physicochemical properties

Boiling point: 285 ℃ · 285℃
Density: 1.44 · 1.44
Flash point: 126 ℃ · 126℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 6.56 · 6.56±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)5-3-4(7(12)13)1-2-11-5/h1-3,12-13H
InChIKey: PHLLTVDZCKUNJN-UHFFFAOYSA-N
SMILES: B(C1C=CN=C(C(F)(F)F)C=1)(O)O
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H319-H335
Precautionary statements: 271 · P271-P261-P280
Hazard Codes: T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
RIDADR: 2811 · UN2811
WGK Germany: 3 · WGK 3
HS Code: 2933399990 · 2933399990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (25%)

Safety data

wgk: WGK 3
ridadr: UN2811
hs_code: 2933399990
risk_code: 25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T
safety_code: 45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H302+H312+H332-H319-H335
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P271-P261-P280

Chemistry & industry

Applications

Uses2-(Trifluoromethyl)pyridine-4-boronic Acid is a useful intermediate in the preparation of 3,5-Diaryl-2-aminopyridines as a novel class of orally active antimalarials.