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217-54-9

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Basic Information
CAS No.: 217-54-9
Name: Dibenzo[b,k]chrysene
Article Data: 5
Molecular Structure:
Molecular Structure of 217-54-9 (Dibenzo[b,k]chrysene)
Formula: C26H16
Molecular Weight: 328.413
Synonyms: 2',1'-Anthra-1,2-anthracene;Anth[2,1-a]anthrene;Anthraceno(2',1':1,2)anthracene;Anthraceno[2,1-a]anthracene;
Density: 1.263 g/cm3
Melting Point: 400 °C
Boiling Point: 604.1 °C at 760 mmHg
Flash Point: 314.6 °C
PSA: 0.00000
LogP: 7.45260
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Specification

The Dibenzo[b,k]chrysene is an organic compound with the formula C26H16. The systematic name of this chemical is naphtho[2,3-c]tetraphene. With the CAS registry number 217-54-9, it is also named as 2',1'-Anthra-1,2-anthracene.

Physical properties about Dibenzo[b,k]chrysene are: (1)ACD/LogP: 8.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.37; (4)ACD/LogD (pH 7.4): 8.37; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 853581.19; (8)ACD/KOC (pH 7.4): 853581.19; (9)Index of Refraction: 1.842; (10)Molar Refractivity: 115.46 cm3; (11)Molar Volume: 260 cm3; (12)Polarizability: 45.77×10-24cm3; (13)Surface Tension: 60.9 dyne/cm; (14)Density: 1.263 g/cm3; (15)Flash Point: 314.6 °C; (16)Enthalpy of Vaporization: 86.54 kJ/mol; (17)Boiling Point: 604.1 °C at 760 mmHg; (18)Vapour Pressure: 6.64E-14 mmHg at 25°C.

Preparation of Dibenzo[b,k]chrysene: this chemical can be prepared by 17,18-Dimethyl-5,8,13,16-tetrahydrodibenzo[b,k]chrysene-5,16:8,13-diimine. This reaction will need reagent m-chloroperbenzoic acid and solvent CH2Cl2. The reaction time is 60 min with reaction temperature of 25 °C. The yield is about 85%.

Dibenzo[b,k]chrysene can be prepared by 17,18-Dimethyl-5,8,13,16-tetrahydrodibenzo[b,k]chrysene-5,16:8,13-diimine

You can still convert the following datas into molecular structure:
(1)SMILES: c5cc2c(cc1ccccc1c2)c6ccc4cc3ccccc3cc4c56
(2)InChI: InChI=1/C26H16/c1-3-7-19-15-25-21(13-17(19)5-1)9-11-24-23(25)12-10-22-14-18-6-2-4-8-20(18)16-26(22)24/h1-16H
(3)InChIKey: DHCSBRKYHMINPB-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C26H16/c1-3-7-19-15-25-21(13-17(19)5-1)9-11-24-23(25)12-10-22-14-18-6-2-4-8-20(18)16-26(22)24/h1-16H
(5)Std. InChIKey: DHCSBRKYHMINPB-UHFFFAOYSA-N