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Molecule
4,4′-Dimethoxytrityl Chloride
CAS: 40615-36-9 · C21H19ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40615-36-9
- Molecular Formula
- C21H19ClO2
- Molecular Mass
- 338.83 g/mol
Identifiers
CAS Registry Number
40615-36-9
SMILES
COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI Key
JBWYRBLDOOOJEU-UHFFFAOYSA-N
InChI
InChI=1S/C21H19ClO2/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15H,1-2H3
Names and Synonyms
- 4,4′-Dimethoxytrityl Chloride Systematic Name
- Benzene, 1,1′-(chlorophenylmethylene)bis[4-methoxy- Synonym
- 1,1′-(Chlorophenylmethylene)bis[4-methoxybenzene] Synonym
- 4,4′-Dimethoxytrityl chloride Synonym
- 4,4′-Dimethoxytriphenylmethyl chloride Synonym
- Chlorobis(4-methoxyphenyl)phenylmethane Synonym
- Bis(4-methoxyphenyl)phenylmethyl chloride Synonym
- NSC 89782 Synonym
- 1-[(Chloro)(4-methoxyphenyl)(phenyl)methyl]-4-methoxybenzene Synonym
- DMTrCl Synonym
- 1-[Chloro(4-methoxyphenyl)benzyl]-4-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.83 g/mol | CAS Common Chemistry |
| 338.83400000000006 g/mol | RDKit | |
| 338.834 g/mol | RDKit | |
| 338.831 g/mol | chempirical lib | |
| Canonical SMILES | ClC(C=1C=CC=CC1)(C2=CC=C(OC)C=C2)C3=CC=C(OC)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H19ClO2/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBWYRBLDOOOJEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-Dimethoxytrityl chloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 5.234500000000004 | RDKit |
| 5.2345 | RDKit | |
| Molar Refractivity | 98.16500000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 338.107357528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 338.83 g/mol. Edit any field — others recompute live.
