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Molecule
Chlorotrianisene
CAS: 569-57-3 · C23H21ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 569-57-3
- Molecular Formula
- C23H21ClO3
- Molecular Mass
- 380.87 g/mol
Identifiers
CAS Registry Number
569-57-3
SMILES
COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChI Key
BFPSDSIWYFKGBC-UHFFFAOYSA-N
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
Names and Synonyms
- Chlorotrianisene Synonym
- Benzene, 1,1′,1′′-(1-chloro-1-ethenyl-2-ylidene)tris[4-methoxy- Synonym
- Ethylene, chlorotris(p-methoxyphenyl)- Synonym
- Chlorotrianisene Synonym
- 1,1′,1′′-(1-Chloro-1-ethenyl-2-ylidene)tris[4-methoxybenzene] Synonym
- Chlorotris(p-methoxyphenyl)ethylene Synonym
- Tri-p-anisylchloroethylene Synonym
- Tris(p-methoxyphenyl)chloroethylene Synonym
- Merbentul Synonym
- Tace Synonym
- Hormonisene Synonym
- Chlortrianizen Synonym
- Khlortrianizen Synonym
- Anisene Synonym
- Clorestrolo Synonym
- Clorotrisin Synonym
- Metace Synonym
- NSC 10108 Synonym
- Rianil Synonym
- Trianisylchloroethylene Synonym
- Tace (pharmaceutical) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.87 g/mol | CAS Common Chemistry |
| 380.8710000000001 g/mol | RDKit | |
| 380.871 g/mol | RDKit | |
| 380.868 g/mol | chempirical lib | |
| 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 |
| 5.8678 | RDKit | |
| Molar Refractivity | 110.75100000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 380.117922212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 380.87 g/mol. Edit any field — others recompute live.
