4-Phenyl-3,4-dihydronaphthalen-1(2H)-one - CAS 14578-68-8

Name: 4-Phenyl-3,4-dihydronaphthalen-1(2H)-one
Brand: BOC Sciences
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Catalog:	BB058294
Product Name:	4-Phenyl-3,4-dihydronaphthalen-1(2H)-one
CAS:	14578-68-8
Synonyms:	3,4-Dihydro-4-phenyl-1(2H)-naphthalenone; (±)-4-Phenyl-1-tetralone;1,2,3,4-Tetrahydro-4-phenylnaphthalen-1-one;4-Phenyl-1-tetralone; 4-Phenyl-α-tetralone; 4-Phenyltetralone

Technical Data

IUPAC Name:	4-phenyl-3,4-dihydro-2H-naphthalen-1-one
Description:	4-Phenyl-3,4-dihydronaphthalen-1(2H)-one is an intermediate for the synthesis of rac-cis-3,4-Deschlorosertraline (D289840), which is a derivative of the antidepressant compound Sertraline (S280000). It has also been studied for effects on uptake of norephinephrine.
Molecular Weight:	222.28
Molecular Formula:	C16H14O
Canonical SMILES:	C1CC(=O)C2=CC=CC=C2C1C3=CC=CC=C3
InChI:	InChI=1S/C16H14O/c17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)16/h1-9,13H,10-11H2
InChI Key:	YQUCNHUJKOVKNR-UHFFFAOYSA-N
Solubility:	Dichloromethane
Appearance:	Brownish Solid
References:	Sarges, R. et al. J. Pharmacol. Exp. Ther., 191, 393 (1974).

Complexity:	277
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.104465066
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	222.104465066
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5