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

The systematic name of 4-(3,4-Dichloro-phenyl)-3,4-dihydro-2H-naphthalen-1-one is (4S)-4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2H)-one. With the CAS registry number 124379-29-9, it is also named as 1(2H)-Naphthalenone,4-(3,4-dichlorophenyl)-3,4-dihydro-, (4S)-. The product's categories are Chiral Reagents; Miscellaneous Reagents. Besides, it is brown solid, which is used as an intermediate in the synthesis of the drug Sertraline. In addition, its molecular formula is C₁₆H₁₂Cl₂O and molecular weight is 291.17.

The other characteristics of 4-(3,4-Dichloro-phenyl)-3,4-dihydro-2H-naphthalen-1-one can be summarized as: (1)ACD/LogP: 4.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.98; (4)ACD/LogD (pH 7.4): 4.98; (5)ACD/BCF (pH 5.5): 3616.21; (6)ACD/BCF (pH 7.4): 3616.21; (7)ACD/KOC (pH 5.5): 12262.88; (8)ACD/KOC (pH 7.4): 12262.88; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 77.4 cm³; (15)Molar Volume: 220.8 cm³; (16)Polarizability: 30.68×10^-24cm³; (17)Surface Tension: 48.8 dyne/cm; (18)Density: 1.318 g/cm³; (19)Flash Point: 170.3 °C; (20)Melting Point: 84 °C; (21)Enthalpy of Vaporization: 65.42 kJ/mol; (22)Boiling Point: 403 °C at 760 mmHg; (23)Vapour Pressure: 1.05E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1ccc(cc1Cl)[C@H]2c3ccccc3C(=O)CC2
(2)InChI: InChI=1/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/t11-/m0/s1
(3)InChIKey: JGMBHJNMQVKDMW-NSHDSACABW
(4)Std. 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/t11-/m0/s1
(5)Std. InChIKey: JGMBHJNMQVKDMW-NSHDSACASA-N