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4-Chloro-Β,Β-Bis(4-Chlorophenyl)Benzenepropanoic Acid
CAS: 2168-06-1 | C21H15Cl3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2168-06-1
Molecular Formula:
C21H15Cl3O2
Molecular Mass:
405.71 g/mol
Names and Synonyms:
4-Chloro-Β,Β-Bis(4-Chlorophenyl)Benzenepropanoic Acid
Benzenepropanoic acid, 4-chloro-β,β-bis(4-chlorophenyl)-
Propionic acid, 3,3,3-tris(p-chlorophenyl)-
4-Chloro-β,β-bis(4-chlorophenyl)benzenepropanoic acid
3,3,3-Tris(4-chlorophenyl)propanoic acid
Identifiers:
SMILES:
O=C(O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI:
InChI=1S/C21H15Cl3O2/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2,(H,25,26)
Key Properties
Melting Point
192-193 °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
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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 | 405.71 g/mol | CAS Common Chemistry |
| 405.7080000000001 g/mol | RDKit | |
| 404.01376276 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C1=CC=C(Cl)C=C1)(C2=CC=C(Cl)C=C2)C3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H15Cl3O2/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2,(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=LHIVWYJOCNGZRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-193 °C | CAS Common Chemistry |
| Name | 4-Chloro-β,β-bis(4-chlorophenyl)benzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.455900000000004 | RDKit |
| Molar Refractivity | 106.49080000000002 | RDKit |
