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CAS No.: | 54523-47-6 |
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Name: | 1,3-Bis(4-bromophenyl)propanone |
Article Data: | 41 |
Molecular Structure: | |
Formula: | C15H12Br2O |
Molecular Weight: | 368.068 |
Synonyms: | 4,4'-Dibromodibenzyl ketone;1,3-Bis(4-bromophenyl)acetone;1,3-Bis(p-bromophenyl)-2-propanone;AG-F-89414; |
Density: | 1.608 g/cm3 |
Melting Point: | 117.0 to 121.0 °C |
Boiling Point: | 427.298 °C at 760 mmHg |
Flash Point: | 113.805 °C |
PSA: | 17.07000 |
LogP: | 4.56590 |
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The 1,3-Bis(4-bromophenyl)propanone, with the CAS registry number 54523-47-6, has the systematic name of 1,3-bis(4-bromophenyl)propan-2-one. It belongs to the product categories of Naphthyridine and Quinoline. And the molecular formula of the chemical is C15H12Br2O.
The characteristics of this chemical are as followings: (1)ACD/LogP: 5.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 1635; (6)ACD/BCF (pH 7.4): 1635; (7)ACD/KOC (pH 5.5): 6948; (8)ACD/KOC (pH 7.4): 6948; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 80.332 cm3; (15)Molar Volume: 228.948 cm3; (16)Polarizability: 31.846×10-24cm3; (17)Surface Tension: 47.755 dyne/cm; (18)Density: 1.608 g/cm3; (19)Flash Point: 113.805 °C; (20)Enthalpy of Vaporization: 68.225 kJ/mol; (21)Boiling Point: 427.298 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc2ccc(CC(=O)Cc1ccc(Br)cc1)cc2
(2)InChI: InChI=1/C15H12Br2O/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2
(3)InChIKey: DQQKEYDDVSREIE-UHFFFAOYAC