CAS 79560-19-3|4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-one|4-(3,4-Dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one|4-(3,4-Dichlorophenyl)-1-tetralone|4-(3,4-dichlorophenyl)-3,4-dihydro-...

General Information

Structure

Molecular Formula

C₁₆H₁₂Cl₂O

Molecular Mass

291.17188

Exact Mass

290.02652036

Charge

InChI

InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2

InChIKey

JGMBHJNMQVKDMW-UHFFFAOYSA-N

Canonic Smiles

O=C1CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl

Isomeric Smiles

C1(=O)CCC(c2ccccc12)c1cc(c(cc1)Cl)Cl

Calculated Properties

JChem

Acid pKa

16.120476

H Acceptors

H Donor

LogD (pH = 5.5)

4.910037

LogD (pH = 7.4)

4.910037

Log P

4.910037

Molar Refractivity

78.5799

Polarizability

30.363977

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-(3,4-Dichlorophenyl)-1-tetralone4-(3,4-Dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one4-(3,4-Dichlorophenyl)-3,4-dihydronaphthalen-1(2H)-one(+/-)-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenoneSertralone4-(3,4-Dichlorophenyl)-1-oxo-1,2,3,4-tetrahydronaphthalene4-(3,4-Dichlorophenyl)-1-tetraloneCP 52608Sertraline Tetralonerac 4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone

IUPAC Traditional name

4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one

IUPAC name

4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-one

Names and Identifiers

Registration numbers

CAS Number

79560-19-3

MDL Number

MFCD02093088

PubChem CID

3746251