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Veratryl Chloride
CAS: 7306-46-9 | C9H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7306-46-9
Molecular Formula:
C9H11ClO2
Molecular Mass:
186.64 g/mol
Names and Synonyms:
Veratryl Chloride
Benzene, 4-(chloromethyl)-1,2-dimethoxy-
Toluene, α-chloro-3,4-dimethoxy-
Veratrole, 4-(chloromethyl)-
4-(Chloromethyl)-1,2-dimethoxybenzene
Veratryl chloride
3,4-Dimethoxybenzyl chloride
α-Chloro-3,4-dimethoxytoluene
1-Chloromethyl-3,4-dimethoxybenzene
Identifiers:
SMILES:
COc1ccc(CCl)cc1OC
InChI:
InChI=1S/C9H11ClO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3
Key Properties
Boiling Point
152-156 °C
CAS Common Chemistry
Melting Point
48-49 °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
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.64 g/mol | CAS Common Chemistry |
| 186.638 g/mol | RDKit | |
| 186.044757272 g/mol | RDKit | |
| Boiling Point | 152-156 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWHJLVMBXXXUFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C | CAS Common Chemistry |
| Name | Veratryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.4426000000000005 | RDKit |
| Molar Refractivity | 49.10300000000003 | RDKit |
