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| CAS No.: | 80495-52-9 |
|---|---|
| Name: | 3,10-difluorodibenzo[c,pqr]tetraphene |
| Molecular Structure: | |
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| Formula: | C24H12F2 |
| Molecular Weight: | 338.356 |
| Synonyms: | Dibenzo[b,def]chrysene,3,10-difluoro- (9CI);3,10-Difluorodibenzo[a,h]pyrene; |
| Density: | 1.417 g/cm3 |
| Boiling Point: | 557.3 °C at 760 mmHg |
| Flash Point: | 248.5 °C |
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Specification
The Dibenzo[c,pqr]benz[a]anthracene,3,10-difluoro-, with the CAS registry number 80495-52-9, is also known as Dibenzo[b,def]chrysene,3,10-difluoro- (9CI). This chemical's molecular formula is C24H12F2 and molecular weight is 338.3489. What's more, its systematic name is 3,10-Difluorodibenzo[c,pqr]tetraphene.
Physical properties about Dibenzo[c,pqr]benz[a]anthracene,3,10-difluoro- are: (1)ACD/LogP: 7.74; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.74; (4)ACD/LogD (pH 7.4): 7.74; (5)ACD/BCF (pH 5.5): 445851.22; (6)ACD/BCF (pH 7.4): 445851.22; (7)ACD/KOC (pH 5.5): 384824.13; (8)ACD/KOC (pH 7.4): 384824.13; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.867; (14)Molar Refractivity: 108.13 cm3; (15)Molar Volume: 238.6 cm3; (16)Polarizability: 42.86×10-24 cm3; (17)Surface Tension: 62.7 dyne/cm; (18)Density: 1.417 g/cm3; (19)Flash Point: 248.5 °C; (20)Enthalpy of Vaporization: 80.78 kJ/mol; (21)Boiling Point: 557.3 °C at 760 mmHg; (22)Vapour Pressure: 6.95E-12 mmHg at 25 °C.
Preparation of Dibenzo[c,pqr]benz[a]anthracene,3,10-difluoro-: this chemical is prepared by 3,10-Difluorodibenzo(b,def)chrysene-7,14-dione. This reaction needs reagents aluminium turnings, mercuric chloride by heating for 48 hours. The yield is 60 %. And the reaction equation is as followed:
![Dibenzo[c,pqr]benz[a]anthracene,3,10-difluoro- is prepared by 3,10-Difluorodibenzo(b,def)chrysene-7,14-dione](/UserFilesUpload/Preparation of Dibenzo[c,pqr]benz[a]anthracene,3,10-difluoro-.png)
You can still convert the following datas into molecular structure:
(1) SMILES: Fc6ccc5cc4c3c(ccc2cc1ccc(F)cc1c(c23)cc4)c5c6
(2) InChI: InChI=1/C24H12F2/c25-17-5-1-13-9-15-3-8-20-22-12-18(26)6-2-14(22)10-16-4-7-19(21(13)11-17)23(15)24(16)20/h1-12H
(3) InChIKey: ZGIAXBWACKTAGL-UHFFFAOYAS