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Molecule
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
Identifiers
CAS Registry Number
7306-46-9
SMILES
COc1ccc(CCl)cc1OC
InChI Key
WWHJLVMBXXXUFO-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3
Names and Synonyms
- Veratryl Chloride Synonym
- Benzene, 4-(chloromethyl)-1,2-dimethoxy- Synonym
- Toluene, α-chloro-3,4-dimethoxy- Synonym
- Veratrole, 4-(chloromethyl)- Synonym
- 4-(Chloromethyl)-1,2-dimethoxybenzene Synonym
- Veratryl chloride Synonym
- 3,4-Dimethoxybenzyl chloride Synonym
- α-Chloro-3,4-dimethoxytoluene Synonym
- 1-Chloromethyl-3,4-dimethoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.64 g/mol | CAS Common Chemistry |
| 186.638 g/mol | RDKit | |
| 186.635 g/mol | chempirical lib | |
| 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 |
| 2.4426 | RDKit | |
| 2.43 | chempirical lib | |
| Molar Refractivity | 49.10300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 186.044757272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 186.64 g/mol. Edit any field — others recompute live.
