2-(Benzyloxy)-3,5-dichlorobenzenecarbaldehyde - CAS 40359-57-7

Catalog:	BB073192
Product Name:	2-(Benzyloxy)-3,5-dichlorobenzenecarbaldehyde
CAS:	40359-57-7
Synonyms:	3,5-Dichloro-2-(phenylmethoxy)benzaldehyde; 2-Benzyloxy-3,5-dichlorobenzaldehyde

Technical Data

IUPAC Name:	3,5-dichloro-2-phenylmethoxybenzaldehyde
Description:	2-(benzyloxy)-3,5-dichlorobenzenecarbaldehyde (cas# 40359-57-7) is an intermediate used in the synthesis of 3'-Hydroxy-4'-methoxydiclofenac (H946710), which is a derivative of Diclofenac (Sodium Salt: D436450). Diclofenac is the first non-steroidal anti-inflammatory drug (NSAID) that is derived from phenylacetic acid. Diclofenac, like other NSAIDs, primarily works by targeting the cyclo-oxygenase pathway in the arachidonic acid cascade, reducing the formation of inflammation mediators in the body.
Molecular Weight:	281.13
Molecular Formula:	C14H10O2Cl2
Canonical SMILES:	C1=CC=C(C=C1)COC2=C(C=C(C=C2Cl)Cl)C=O
InChI:	InChI=1S/C14H10Cl2O2/c15-12-6-11(8-17)14(13(16)7-12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChI Key:	VTHXNUFLDZNGBA-UHFFFAOYSA-N
Solubility:	Dichloromethane
Appearance:	Off-white Solid
References:	Ku, E., et al. Am. J. Med., 80, 18 (1986); Simmons, D., et al. Proc. Nat. Acad. Sci., 96, 3275 (1999); Small, R. Clin. Pharm., 8, 545 (1989).

Complexity:	267
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	280.0057849
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	280.0057849
Rotatable Bond Count:	4
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1