2-Quinolinecarboxaldehyde

HCID 79619

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5470-96-2
Standard SMILES: O=Cc1ccc2ccccc2n1
InChIKey: WPYJKGWLDJECQD-UHFFFAOYSA-N
Molecular formula: C10H7NO
Average molar mass: 157.17 g/mol
Monoisotopic mass: 157.05276385

Names & identifiers

Preferred name: 2-Quinolinecarboxaldehyde
IUPAC: quinoline-2-carbaldehyde
English name: 2-Quinolinecarboxaldehyde
Molecular formula: C10H7NO
Molecular weight: 157.17

Names & synonyms

2-Quinolinecarboxaldehyde5470-96-2Quinoline-2-carbaldehydeDTXSID90203169RefChem:89373DTXCID40125660226-804-3Quinoline-2-carboxaldehyde2-Quinolinecarbaldehyde2-FormylquinolineMFCD00075032Quinolinecarboxaldehyde

Show more names

2-QuinoLinecarboxaLQuinaldehydeTIMTEC-BB SBB0040072-CARBONYLQUINOLINEQuinoline-2-carboxald

Quinaldaldehydequinoline aldehydeNSC27026EINECS 226-804-3quinoline-2-aldehydequinolin-2-carbaldehydeAI3-52673quinolin-2-carboxaldehyde

Database identifiers

CAS: 5470-96-2
PubChem CID: 79619
DTXSID: DTXSID90203169
ChEMBL: CHEMBL1235569
EC Number: 226-804-3
Nikkaji: J210.550K

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 70 · 70-72 °C(lit.)
Boiling point: 314.3 · 314.3±15.0 °C(Predicted)
Density: 1.223 · 1.223±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystals or Crystalline Powder
pka: 3.74 · 3.74±0.40(Predicted)
color: Orange to brown
Water Solubility: Insoluble in water.
Sensitive: Air Sensitive
BRN: 113061 · 113061
InChI: 1S/C10H7NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-7H
InChIKey: WPYJKGWLDJECQD-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc2ccccc2n1
CAS DataBase Reference: 5470 · 5470-96-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26-36-36/37/39
WGK Germany: 3 · 3
HS Code: 29334900 · 29334900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29334900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26-36-36/37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses2-Quinolinecarboxaldehyde was used in the preparation of: · 3-(2-quinolyl)-1-phenyl-2-propenone via rapid, tandem aldol-Michael reactions with the lithium, sodium and potassium enolates of acetophenone; · imine-type ligands; · sugar-quinoline fluorescent sensor for the detection of Hg2+ in natural water.

Uses2-Quinolinecarboxaldehyde was used to synthesize 3-(2-quinolyl)-1-phenyl-2-propenone and imine-type ligands.