CAS 4113-04-6 | 6-Quinolinecarboxaldehyde | CAS Number 4113-04-6

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4113-04-6 | 6-Quinolinecarboxaldehyde

CAS No: 4113-04-6 Catalog No: AG0034DK MDL No:MFCD00805836

Product Description

Catalog Number:

AG0034DK

Chemical Name:

6-Quinolinecarboxaldehyde

CAS Number:

4113-04-6

Molecular Formula:

C10H7NO

Molecular Weight:

157.1687

MDL Number:

MFCD00805836

IUPAC Name:

quinoline-6-carbaldehyde

InChI:

InChI=1S/C10H7NO/c12-7-8-3-4-10-9(6-8)2-1-5-11-10/h1-7H

InChI Key:

VUAOIXANWIFYCU-UHFFFAOYSA-N

SMILES:

O=Cc1ccc2c(c1)cccn2

Properties

Complexity:

169

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

157.053g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

157.172g/mol

Monoisotopic Mass:

157.053g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

30A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.6

Literature

Title	Journal
Determination of structural and vibrational properties of 6-quinolinecarboxaldehyde using FT-IR, FT-Raman and dispersive-Raman experimental techniques and theoretical HF and DFT (B3LYP) methods.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20121001