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CAS No.: | 1022091-49-1 |
---|---|
Name: | 5,7-Difluoro-6-bromoquinoline |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C9H4BrF2N |
Molecular Weight: | 244.038 |
Synonyms: | 6-Bromo-5,7-difluoroquinoline;Quinoline, 6-bromo-5,7-difluoro-; |
EINECS: | 682-933-9 |
Density: | 1.726 g/cm3 |
Melting Point: | 87-92℃ |
Boiling Point: | 288.182 °C at 760 mmHg |
Flash Point: | 128.088 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22-41 |
Safety: | 26-39 |
PSA: | 12.89000 |
LogP: | 3.27550 |
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The systematic name of 5,7-Difluoro-6-bromoquinoline is 6-bromo-5,7-difluoro-quinoline. With the CAS registry number 1022091-49-1, it is also named as Quinoline, 6-bromo-5,7-difluoro-. In addition, its molecular formula is C9H4BrF2N and its molecular weight is 244.0356.
The other characteristics of 5,7-Difluoro-6-bromoquinoline can be summarized as: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.216; (4)ACD/LogD (pH 7.4): 1.216; (5)ACD/BCF (pH 5.5): 4.942; (6)ACD/BCF (pH 7.4): 4.944; (7)ACD/KOC (pH 5.5): 109.217; (8)ACD/KOC (pH 7.4): 109.255; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 49.864 cm3; (15)Molar Volume: 141.377 cm3; (16)Polarizability: 19.768×10-24cm3; (17)Surface Tension: 46.912 dyne/cm; (18)Density: 1.726 g/cm3; (19)Flash Point: 128.088 °C; (20)Enthalpy of Vaporization: 50.625 kJ/mol; (21)Boiling Point: 288.182 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc2c(cc(c(c2F)Br)F)nc1
(2)InChI: InChI=1/C9H4BrF2N/c10-8-6(11)4-7-5(9(8)12)2-1-3-13-7/h1-4H
(3)InChIKey: DUAWZZRBLJDTQC-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C9H4BrF2N/c10-8-6(11)4-7-5(9(8)12)2-1-3-13-7/h1-4H
(5)Std. InChIKey: DUAWZZRBLJDTQC-UHFFFAOYSA-N