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3,4,5-Trimethoxybenzoyl Chloride
CAS: 4521-61-3 | C10H11ClO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4521-61-3
Molecular Formula:
C10H11ClO4
Molecular Mass:
230.65 g/mol
Names and Synonyms:
3,4,5-Trimethoxybenzoyl Chloride
Benzoyl chloride, 3,4,5-trimethoxy-
3,4,5-Trimethoxybenzoyl chloride
Trimethylgalloyl chloride
Tri-O-methylgalloyl chloride
3,4,5-Trimethoxybenzoic acid chloride
NSC 91023
Identifiers:
SMILES:
COc1cc(C(=O)Cl)cc(OC)c1OC
InChI:
InChI=1S/C10H11ClO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3
Key Properties
Boiling Point
178-180 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
77-78 °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 | 230.65 g/mol | CAS Common Chemistry |
| 230.647 g/mol | RDKit | |
| 230.034586512 g/mol | RDKit | |
| Boiling Point | 178-180 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BUHYMJLFRZAFBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxybenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 2.0914 | RDKit |
| Molar Refractivity | 56.28150000000003 | RDKit |
