CAS No.187393-00-6,Phenol,2,2'-[6-(4-methoxyphenyl)-1,3,5-triazine-2,4-diyl]bis[5-[(2-ethylhexyl)oxy]- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	187393-00-6
Name:	Phenol,2,2'-[6-(4-methoxyphenyl)-1,3,5-triazine-2,4-diyl]bis[5-[(2-ethylhexyl)oxy]-
Article Data:	38
Cas Database

Formula:	C₃₈H₄₉N₃O₅
Molecular Weight:	627.824
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;
EINECS:	N/A
Density:	1.11 g/cm³
Melting Point:	83-85°; mp 80° (Mongiat)
Boiling Point:	781.977 °C at 760 mmHg
Flash Point:	426.724 °C
Solubility:	N/A
Appearance:	N/A
Hazard Symbols:	N/A
Risk Codes:	N/A
Safety:
Transport Information:	N/A
PSA:	106.82000
LogP:	9.48280

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

Conditions	Yield
aluminium chloride In sulfolane; methanol; 5,5-dimethyl-1,3-cyclohexadiene

...Expand

: 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

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

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

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

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

: 187393-00-6
tinosorb S

: 80262-44-8
cucurbituril

: 2C36H36N24O12*C38H49N3O5

Conditions

Conditions	Yield
at 20 - 47℃; for 3h; neat (no solvent);	38%

Total:111 Page 1 of 3 1 2 3 Next>>

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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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