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Molecule
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
Identifiers
CAS Registry Number
4521-61-3
SMILES
COc1cc(C(=O)Cl)cc(OC)c1OC
InChI Key
BUHYMJLFRZAFBF-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3
Names and Synonyms
- 3,4,5-Trimethoxybenzoyl Chloride Systematic Name
- Benzoyl chloride, 3,4,5-trimethoxy- Synonym
- 3,4,5-Trimethoxybenzoyl chloride Synonym
- Trimethylgalloyl chloride Synonym
- Tri-O-methylgalloyl chloride Synonym
- 3,4,5-Trimethoxybenzoic acid chloride Synonym
- NSC 91023 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.65 g/mol | CAS Common Chemistry |
| 230.647 g/mol | RDKit | |
| 230.644 g/mol | chempirical lib | |
| 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 |
| 44.76 Ų | RDKit | |
| LogP | 2.0914 | RDKit |
| 1.94 | chempirical lib | |
| Molar Refractivity | 56.28150000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 230.034586512 g/mol | RDKit |
| Boiling Point | 178-180 °C @ 10 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 |
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200 ppm
180
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20
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 = 230.65 g/mol. Edit any field — others recompute live.
