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Molecule
3,4,5-Trimethoxybenzyl Chloride
CAS: 3840-30-0 · C10H13ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3840-30-0
- Molecular Formula
- C10H13ClO3
- Molecular Mass
- 216.66 g/mol
Identifiers
CAS Registry Number
3840-30-0
SMILES
COc1cc(CCl)cc(OC)c1OC
InChI Key
XXRUQNNAKXZSOS-UHFFFAOYSA-N
InChI
InChI=1S/C10H13ClO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3
Names and Synonyms
- 3,4,5-Trimethoxybenzyl Chloride Synonym
- Benzene, 5-(chloromethyl)-1,2,3-trimethoxy- Synonym
- Toluene, α-chloro-3,4,5-trimethoxy- Synonym
- 5-(Chloromethyl)-1,2,3-trimethoxybenzene Synonym
- 3,4,5-Trimethoxybenzyl chloride Synonym
- NSC 100940 Synonym
- 1-(Chloromethyl)-3,4,5-trimethoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.66 g/mol | CAS Common Chemistry |
| 216.664 g/mol | RDKit | |
| 216.661 g/mol | chempirical lib | |
| Canonical SMILES | ClCC1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13ClO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XXRUQNNAKXZSOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-62 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxybenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.451200000000001 | RDKit |
| 2.4512 | RDKit | |
| 2.53 | chempirical lib | |
| Molar Refractivity | 55.65500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 216.055321956 g/mol | RDKit |
| Boiling Point | 110 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 216.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13ClO3.
