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3,4,5-Trimethoxybenzyl Chloride
CAS: 3840-30-0 | C10H13ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3840-30-0
Molecular Formula:
C10H13ClO3
Molecular Mass:
216.66 g/mol
Names and Synonyms:
3,4,5-Trimethoxybenzyl Chloride
Benzene, 5-(chloromethyl)-1,2,3-trimethoxy-
Toluene, α-chloro-3,4,5-trimethoxy-
5-(Chloromethyl)-1,2,3-trimethoxybenzene
3,4,5-Trimethoxybenzyl chloride
NSC 100940
1-(Chloromethyl)-3,4,5-trimethoxybenzene
Identifiers:
SMILES:
COc1cc(CCl)cc(OC)c1OC
InChI:
InChI=1S/C10H13ClO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3
Key Properties
Boiling Point
110 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
60-62 °C @ Solvent: Benzene
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 | 216.66 g/mol | CAS Common Chemistry |
| 216.664 g/mol | RDKit | |
| 216.055321956 g/mol | RDKit | |
| Boiling Point | 110 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 55.65500000000004 | RDKit |
