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CAS No.: | 124379-29-9 |
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Name: | 4-(3,4-Dichloro-phenyl)-3,4-dihydro-2H-naphthalen-1-one |
Article Data: | 24 |
Molecular Structure: | |
Formula: | C16H12Cl2O |
Molecular Weight: | 291.177 |
Synonyms: | 1(2H)-Naphthalenone,4-(3,4-dichlorophenyl)-3,4-dihydro-, (S)-;(4S)-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone;(S)-4-(3,4-Dichlorophenyl)-1-tetralone;(S)-4-(3,4-Dichlorophenyl)-3,4-dihydro-1-naphthalenone; |
EINECS: | 444-830-5 |
Density: | 1.318 g/cm3 |
Melting Point: | 84 °C |
Boiling Point: | 403 °C at 760 mmHg |
Flash Point: | 170.3 °C |
Appearance: | brown solid |
PSA: | 17.07000 |
LogP: | 5.10180 |
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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