6-Quinolinecarbaldehyde

HCID 765653CAS 4113-04-6

Substructure search Find similar structures

Basic information

Standard SMILES: O=Cc1ccc2ncccc2c1
InChIKey: VUAOIXANWIFYCU-UHFFFAOYSA-N
Molecular formula: C10H7NO
Average molar mass: 157.17 g/mol
Monoisotopic mass: 157.05276385

Names & identifiers

Preferred name: 6-Quinolinecarbaldehyde
IUPAC: quinoline-6-carbaldehyde
English name: 6-Quinolinecarbaldehyde
Molecular formula: C10H7NO
Molecular weight: 157.17

Names & synonyms

6-QuinolinecarbaldehydeRefChem:544310689-110-3Quinoline-6-carbaldehyde6-Quinolinecarboxaldehyde4113-04-6quinoline-6-carboxaldehydeMFCD008058366-FORMYLQUINOLINE6-quinolinemethanalQuinolin-6-carbaldehydeSCHEMBL496860

Show more names

inecarbaLAKOS AUF01714AKOS BBS-00005338

SCHEMBL2009640SCHEMBL5748279SCHEMBL5748480SCHEMBL5748839RARECHEM AK ML 0559SCHEMBL29953906DTXSID60354177VUAOIXANWIFYCU-UHFFFAOYSA-N

Database identifiers

CAS: 4113-04-6
PubChem CID: 765653
DTXSID: DTXSID60354177
EC Number: 689-110-3
Nikkaji: J550.329I

Properties

Computed structural properties

XLogP: 1.6
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: 74 · 74-75°C
Boiling point: 314.3 · 314.3±15.0 °C(Predicted)
Density: 1.223 · 1.223±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
pka: 4.13 · 4.13±0.10(Predicted)
color: White to Yellow to Green
InChI: 1S/C10H7NO/c12-7-8-3-4-10-9(6-8)2-1-5-11-10/h1-7H
InChIKey: VUAOIXANWIFYCU-UHFFFAOYSA-N
SMILES: O=Cc1ccc2ncccc2c1
CAS DataBase Reference: 4113 · 4113-04-6(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 501 · P501-P270-P264-P301+P312+P330
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36/38-36
Safety Statements: 26 · 26-37/39-36
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.