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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
Names and Synonyms:
4,4′-Dimethoxytrityl Chloride
Benzene, 1,1′-(chlorophenylmethylene)bis[4-methoxy-
1,1′-(Chlorophenylmethylene)bis[4-methoxybenzene]
4,4′-Dimethoxytrityl chloride
4,4′-Dimethoxytriphenylmethyl chloride
Chlorobis(4-methoxyphenyl)phenylmethane
Bis(4-methoxyphenyl)phenylmethyl chloride
NSC 89782
1-[(Chloro)(4-methoxyphenyl)(phenyl)methyl]-4-methoxybenzene
DMTrCl
1-[Chloro(4-methoxyphenyl)benzyl]-4-methoxybenzene
Identifiers:
SMILES:
COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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 | 338.83 g/mol | CAS Common Chemistry |
| 338.83400000000006 g/mol | RDKit | |
| 338.107357528 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 98.16500000000003 | RDKit |
