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85098-88-0

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Basic Information
CAS No.: 85098-88-0
Name: 1-(4'-Bromobiphenyl-4-yl)-3-phenylpropenone
Molecular Structure:
Molecular Structure of 85098-88-0 (1-(4'-Bromobiphenyl-4-yl)-3-phenylpropenone)
Formula: C21H15 Br O
Molecular Weight: 363.25
Synonyms: 1-(4'-Bromobiphenyl-4-yl)-3-phenylpropenone;
EINECS: 285-441-9
Density: 1.338 g/cm3
Boiling Point: 504.4 °C at 760 mmHg
Flash Point: 57.7 °C
PSA: 17.07000
LogP: 6.01220
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Specification

The 1-(4'-Bromobiphenyl-4-yl)-3-phenylpropenone, with the cas registry number 85098-88-0 and EINECS registry number 285-441-9, has the systematic name of 1-[4-(4-bromophenyl)phenyl]-3-phenyl-prop-2-en-1-one. And the molecular formula of the chemical is C21H15BrO.

The characteristics of this chemical are as followings: (1)ACD/LogP: 7.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.1; (4)ACD/LogD (pH 7.4): 7.1 ; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 17.07 Å2; (9)Index of Refraction: 1.653; (10)Molar Refractivity: 99.39 cm3; (11)Molar Volume: 271.2 cm3; (12)Polarizability: 39.4×10-24cm3; (13)Surface Tension: 48.1 dyne/cm; (14)Density: 1.338 g/cm3; (15)Flash Point: 57.7 °C; (16)Enthalpy of Vaporization: 77.39 kJ/mol; (17)Boiling Point: 504.4 °C at 760 mmHg; (18)Vapour Pressure: 2.66E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3ccccc3
(2)InChI: InChI=1/C21H15BrO/c22-20-13-11-18(12-14-20)17-7-9-19(10-8-17)21(23)15-6-16-4-2-1-3-5-16/h1-15H
(3)InChIKey: NTCBUXIQMLORSI-UHFFFAOYAR