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Bemotrizinol
CAS: 187393-00-6 | C38H49N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
187393-00-6
Molecular Formula:
C38H49N3O5
Molecular Mass:
627.83 g/mol
Names and Synonyms:
Bemotrizinol
Phenol, 2,2′-[6-(4-methoxyphenyl)-1,3,5-triazine-2,4-diyl]bis[5-[(2-ethylhexyl)oxy]-
2,2′-[6-(4-Methoxyphenyl)-1,3,5-triazine-2,4-diyl]bis[5-[(2-ethylhexyl)oxy]phenol]
CGF 1607
Tinosorb S
BEMT
Bemotrizinol
FAT 70′884
2,4-Bis[4-(2-ethylhexyloxy)-2-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazine
Tinosorb S Aqua
Escalol S
Identifiers:
SMILES:
CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1
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
Key Properties
Melting Point
84-85 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 627.83 g/mol | CAS Common Chemistry |
| 627.8260000000004 g/mol | RDKit | |
| 627.367221668 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bemotrizinol | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(OCC(CC)CCCC)C=CC1C2=NC(=NC(=N2)C=3C=CC(OCC(CC)CCCC)=CC3O)C=4C=CC(OC)=CC4 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XVAMCHGMPYWHNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | Bemotrizinol | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 106.82000000000001 Ų | RDKit |
| LogP | 9.482799999999997 | RDKit |
| Molar Refractivity | 183.61859999999942 | RDKit |
