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Cas Database |
| Name |
Bemotrizinol |
EINECS | N/A |
| CAS No. | 187393-00-6 | Density | 1.11 g/cm3 |
| PSA | 106.82000 | LogP | 9.48280 |
| Solubility | N/A | Melting Point |
83-85°; mp 80° (Mongiat) |
| Formula | C38H49N3O5 | Boiling Point | 781.977 °C at 760 mmHg |
| Molecular Weight | 627.824 | Flash Point | 426.724 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2,2'-(6-(4-Methoxyphenyl)-1,3,5-triazine-2,4-diyl)bis(5-((2-ethylhexyl)oxy)phenol);Bis-ethylhexyloxyphenol methoxyphenyl triazine;UNII-PWZ1720CBH;Tinosorb S;BEMT; |
Article Data | 38 |
Bemotrizinol Synthetic route
- 90723-86-7
2,4-dichloro-6-(4-methoxy-phenyl)-[1,3,5]triazine
- 108-46-3
recorcinol
A
- 187393-00-6
tinosorb S
B
- 1440-00-2
4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
| Conditions | Yield |
|---|---|
| aluminium chloride In sulfolane; methanol; 5,5-dimethyl-1,3-cyclohexadiene |
- 123-04-6
3-(chloromethyl)heptane
- 1440-00-2
4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
- 187393-00-6
tinosorb S
| Conditions | Yield |
|---|---|
| With sodium carbonate In N,N-dimethyl-formamide at 100 - 143℃; for 7h; pH=7; Reagent/catalyst; Temperature; |
- 18908-66-2
2-ethylhexyl bromide
- 1440-00-2
4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
- 187393-00-6
tinosorb S
| Conditions | Yield |
|---|---|
| With sodium carbonate In N,N-dimethyl-formamide at 125℃; | |
| With sodium carbonate In N,N-dimethyl-formamide at 125℃; | 160 g |
- 90723-86-7
2,4-dichloro-6-(4-methoxy-phenyl)-[1,3,5]triazine
- 187393-00-6
tinosorb S
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aluminum (III) chloride / sulfolane / 5 h / 40 - 50 °C 2: sodium carbonate / N,N-dimethyl-formamide / 125 °C View Scheme | |
| Multi-step reaction with 2 steps 1: aluminum (III) chloride / sulfolane / 5 h / 40 - 50 °C 2: sodium carbonate / N,N-dimethyl-formamide / 125 °C View Scheme |
- 100-66-3
methoxybenzene
- 187393-00-6
tinosorb S
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: aluminum (III) chloride / sulfolane / 40 - 60 °C 2: aluminum (III) chloride / sulfolane / 5 h / 40 - 50 °C 3: sodium carbonate / N,N-dimethyl-formamide / 125 °C View Scheme | |
| Multi-step reaction with 3 steps 1: aluminum (III) chloride / sulfolane / 40 - 60 °C 2: aluminum (III) chloride / sulfolane / 5 h / 40 - 50 °C 3: sodium carbonate / N,N-dimethyl-formamide / 125 °C View Scheme |
| Conditions | Yield |
|---|---|
| at 20 - 47℃; for 3h; neat (no solvent); | 38% |
Bemotrizinol Specification
The Bemotrizinol with CAS registry number of 187393-00-6 is also known as Phenol,2,2'-[6-(4-methoxyphenyl)-1,3,5-triazine-2,4-diyl]bis[5-[(2-ethylhexyl)oxy]-. The systematic name is 2,2'-(6-(4-Methoxyphenyl)-1,3,5-triazine-2,4-diyl)bis(5-((2-ethylhexyl)oxy)phenol). In addition, the formula is C38H49N3O5 and the molecular weight is 627.81.
Physical properties about Bemotrizinol are: (1)ACD/LogP: 12.93; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 14; (4)ACD/LogD (pH 7.4): 13; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 20; (12)Index of Refraction: 1.56; (13)Molar Refractivity: 182.879 cm3; (14)Molar Volume: 565.673 cm3; (15)Surface Tension: 44.568 dyne/cm; (16)Density: 1.11 g/cm3; (17)Flash Point: 426.724 °C; (18)Enthalpy of Vaporization: 117.755 kJ/mol; (19)Boiling Point: 781.977 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
1. SMILES: CCC(CCCC)COc4ccc(c1nc(nc(n1)c2ccc(cc2O)OCC(CC)CCCC)c3ccc(OC)cc3)c(O)c4
2. InChI: InChI=1/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3
3. InChIKey: XVAMCHGMPYWHNL-UHFFFAOYAK
4. Std. InChI: InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3
5. Std. InChIKey: XVAMCHGMPYWHNL-UHFFFAOYSA-N
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