2,3,5-Trimethoxybenzaldehyde - CAS 5556-84-3

Technical Data

IUPAC Name:	2,3,5-trimethoxybenzaldehyde
Description:	2,3,5-Trimethoxybenzaldehyde is used in the preparation of imine derivatives which might exhibit glycosidase inhibitors. It is also used in the preparation of phenylalkylamine analogs with psychoactive properties. Starting reagent for the preparation of flavonoids.
Molecular Weight:	196.2
Molecular Formula:	C10H12O4
Canonical SMILES:	COC1=CC(=C(C(=C1)OC)OC)C=O
InChI:	InChI=1S/C10H12O4/c1-12-8-4-7(6-11)10(14-3)9(5-8)13-2/h4-6H,1-3H3
InChI Key:	NSEBBFDHPSOJLT-UHFFFAOYSA-N
Melting Point:	110-112°C
Solubility:	Chloroform (Slightly), DMSO (Slightly)
Appearance:	Off-White Solid
Storage:	4°C, Hygroscopic
References:	Gerber-Lemaire, S. et al. ChemBioChem., 3, 466 (2002); Glennon, R. et al. J. Med. Chem., 23, 294 (1980).

Complexity:	183
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.07355886
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	196.07355886
Rotatable Bond Count:	4
Topological Polar Surface Area:	44.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3