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Chlorotrianisene
CAS: 569-57-3 | C23H21ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
569-57-3
Molecular Formula:
C23H21ClO3
Molecular Mass:
380.87 g/mol
Names and Synonyms:
Chlorotrianisene
Benzene, 1,1′,1′′-(1-chloro-1-ethenyl-2-ylidene)tris[4-methoxy-
Ethylene, chlorotris(p-methoxyphenyl)-
Chlorotrianisene
1,1′,1′′-(1-Chloro-1-ethenyl-2-ylidene)tris[4-methoxybenzene]
Chlorotris(p-methoxyphenyl)ethylene
Tri-p-anisylchloroethylene
Tris(p-methoxyphenyl)chloroethylene
Merbentul
Tace
Hormonisene
Chlortrianizen
Khlortrianizen
Anisene
Clorestrolo
Clorotrisin
Metace
NSC 10108
Rianil
Trianisylchloroethylene
Tace (pharmaceutical)
Identifiers:
SMILES:
COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChI:
InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3
Key Properties
Melting Point
114-116 °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 | 380.87 g/mol | CAS Common Chemistry |
| 380.8710000000001 g/mol | RDKit | |
| 380.117922212 g/mol | RDKit | |
| Canonical SMILES | ClC(C1=CC=C(OC)C=C1)=C(C2=CC=C(OC)C=C2)C3=CC=C(OC)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BFPSDSIWYFKGBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-116 °C | CAS Common Chemistry |
| Name | Chlorotrianisene | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 5.867800000000005 | RDKit |
| Molar Refractivity | 110.75100000000002 | RDKit |
