CAS 186593-14-6 5-(Trifluoromethyl)pyridin-3-ol (HCID 22989707)

Substructure search Find similar structures

Basic information

CAS: 186593-14-6
Standard SMILES: Oc1cncc(C(F)(F)F)c1
InChIKey: YUUZFMWMDPHTQS-UHFFFAOYSA-N
Molecular formula: C6H4F3NO
Average molar mass: 163.1 g/mol
Monoisotopic mass: 163.02449841

Names & identifiers

Preferred name: 5-(Trifluoromethyl)pyridin-3-ol
IUPAC: 5-(trifluoromethyl)pyridin-3-ol
English name: 5-(TRIFLUOROMETHYL)PYRIDIN-3-OL
Molecular formula: C6H4F3NO
Molecular weight: 163.1

Names & synonyms

5-(Trifluoromethyl)pyridin-3-ol186593-14-6DTXSID50629381RefChem:300750DTXCID40580134839-804-93-HYDROXY-5-(TRIFLUOROMETHYL)PYRIDINEMFCD106976873-Pyridinol, 5-(trifluoromethyl)-SCHEMBL875313SCHEMBL8766269ABENFJRUQYYZPV-UHFFFAOYSA-N

Show more names

5- (TRIFLUOROMETHYL)PYRIDIN- 3-0L5 - (Trifluoromethyl) Pyridine-3-Ol

3-hydroxy-5-trifluoromethylpyridineAKOS005259032AB60242DS-17271SY035359DB-118208CS-0050738EN300-119356

Database identifiers

CAS: 186593-14-6
PubChem CID: 22989707
DTXSID: DTXSID50629381
EC Number: 839-804-9

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 33.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Physicochemical properties

Boiling point: 301.2 · 301.2±37.0 °C(Predicted)
Density: 1.423 · 1.423±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 8.28 · 8.28±0.10(Predicted)
form: solid
color: Tan
InChI: InChI=1S/C6H4F3NO/c7-6(8,9)4-1-5(11)3-10-2-4/h1-3,11H
InChIKey: YUUZFMWMDPHTQS-UHFFFAOYSA-N
SMILES: C1=NC=C(C(F)(F)F)C=C1O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: T
Risk Statements: 25 · 25

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): 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, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933399990
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310

Chemistry & industry

Applications

Uses5-(Trifluoromethyl)pyridin-3-ol is used in preparation of tricyclic dihydroimidazopyrimidone derivative as as lipoprotein-associated phospholipase A2 inhibitor.