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| CAS No.: | 111872-58-3 |
|---|---|
| Name: | HALFENPROX |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C24H23BrF2O3 |
| Molecular Weight: | 477.346 |
| Synonyms: | 4-Bromodifluoromethoxyneophyl3-phenoxybenzyl ether;Anniverse;Brofenprox;Fubfenprox;Halfenprox;MTI 732;Sirbon; |
| Density: | 1.331 g/cm3 |
| Melting Point: | <25 °C |
| Boiling Point: | 484.5 °C at 760 mmHg |
| Flash Point: | 304 °C |
| Hazard Symbols: | T,N |
| Risk Codes: | 25-50/53 |
| Safety: | 45-60-61 |
| PSA: | 27.69000 |
| LogP: | 7.29730 |
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Specification
The Benzene,1-[[2-[4-(bromodifluoromethoxy)phenyl]-2-methylpropoxy]methyl]-3-phenoxy-, with its CAS registry number 111872-58-3, has the IUPAC name of 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]
propan-2-yl]benzene. And it has the molecular formula of C24H23BrF2O3 and molecular weight of 477.34. When store it, you should keep it in the dry and well-ventilated place with the temperature of 0-6 °C.
The characteristics of Benzene,1-[[2-[4-(bromodifluoromethoxy)phenyl]-2-methylpropoxy]methyl]-3-phenoxy- are as follows: (1)ACD/LogP: 7.51; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 27.69 Å2; (7)Index of Refraction: 1.564; (8)Molar Refractivity: 116.653 cm3; (9)Molar Volume: 358.406 cm3; (10)Polarizability: 46.245×10-24cm3; (11)Surface Tension: 39.93 dyne/cm; (12)Density: 1.332 g/cm3; (13)Flash Point: 303.979 °C; (14)Enthalpy of Vaporization: 72.129 kJ/mol; (15)Boiling Point: 484.527 °C at 760 mmHg; (16)Exact Mass: 476.079864; (17)MonoIsotopic Mass: 476.079864; (18)Topological Polar Surface Area: 27.7; (19)Heavy Atom Count: 30; (20)Complexity: 503; (21)Covalently-Bonded Unit Count: 1; (22)Feature 3D Acceptor Count: 3; (23)Feature 3D Hydrophobe Count: 2; (24)Feature 3D Ring Count: 3.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC(C)(COCC1=CC(=CC=C1)OC2=CC=CC=C2)C3=CC=C(C=C3)OC(F)(F)Br
(2)InChI: InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3
(3)InChIKey: WIFXJBMOTMKRMM-UHFFFAOYSA-N