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Molecule
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
Identifiers
CAS Registry Number
2168-06-1
SMILES
O=C(O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI Key
LHIVWYJOCNGZRI-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Chloro-Β,Β-Bis(4-Chlorophenyl)Benzenepropanoic Acid Synonym
- Benzenepropanoic acid, 4-chloro-β,β-bis(4-chlorophenyl)- Synonym
- Propionic acid, 3,3,3-tris(p-chlorophenyl)- Synonym
- 4-Chloro-β,β-bis(4-chlorophenyl)benzenepropanoic acid Synonym
- 3,3,3-Tris(4-chlorophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.71 g/mol | CAS Common Chemistry |
| 405.7080000000001 g/mol | RDKit | |
| 405.708 g/mol | RDKit | |
| 405.699 g/mol | chempirical lib | |
| 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 |
| 6.4559 | RDKit | |
| Molar Refractivity | 106.49080000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 404.01376276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 405.71 g/mol. Edit any field — others recompute live.
