CAS 31224-82-5 5-(Trifluoromethyl)pyridine-2-carbaldehyde (HCID 14422792)

Substructure search Find similar structures

Basic information

CAS: 31224-82-5
Standard SMILES: O=Cc1ccc(C(F)(F)F)cn1
InChIKey: JJDDVGAESNBKMY-UHFFFAOYSA-N
Molecular formula: C7H4F3NO
Average molar mass: 175.11 g/mol
Monoisotopic mass: 175.02449841

Names & identifiers

Preferred name: 5-(Trifluoromethyl)pyridine-2-carbaldehyde
IUPAC: 5-(trifluoromethyl)pyridine-2-carbaldehyde
English name: 5-Trifluoromethyl-pyridine-2-carbaldehyde
Molecular formula: C7H4F3NO
Molecular weight: 175.11

Names & synonyms

31224-82-55-(trifluoromethyl)pyridine-2-carbaldehydeDTXSID60560115RefChem:300751DTXCID20510893681-656-05-(TRIFLUOROMETHYL)PICOLINALDEHYDE5-(Trifluoromethyl)pyridine-2-carboxaldehyde5-Trifluoromethyl-pyridine-2-carbaldehyde5-(Trifluoromethyl)-2-pyridinecarboxyaldehydeMFCD073753885-(Trifluoromethyl)-pyridine-2-carboxaldehyde

Show more names

Picolinaldehyde, 5-(trifluoromethyl)-5-Trifluoromethyl-2-pyridinecarbaldehyde5-trifluoromethyl pyridine-2-formaldehyde5-(Trifluoromethyl)pyridine-2-carboxaldehyde,95%5-Trifluoromethyl-pyridine-2-carbaldehyde ISO 9001：2015 REACH5-Trifluoromethyl-Pyridine-2-Carbaldehyde 5-Trifluoromethyl-Pyridine-2-Carbaldehyde

5-(Trifluoromethyl)-2-Pyridinecarboxaldehyde, 5-(trifluoromethyl)-SCHEMBL4725135-TrifluoromethylpicolinealdehydeSCHEMBL152267085-Trifluoromethylpicoline aldehydeSBB089006AKOS005255360

Database identifiers

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 31 · 31-33℃
Boiling point: 197.5 · 197.5±40.0 °C(Predicted)
Density: 1.369 · 1.369±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 1.3 · 1.30±0.10(Predicted)
Appearance: White to off-white Solid-liquid mixture
Sensitive: Air Sensitive
InChI: InChI=1S/C7H4F3NO/c8-7(9,10)5-1-2-6(4-12)11-3-5/h1-4H
InChIKey: JJDDVGAESNBKMY-UHFFFAOYSA-N
SMILES: C1(C=O)=NC=C(C(F)(F)F)C=C1
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
HazardClass: IRRITANT, AIR SENSITIVE

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.