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Molecule
Dicamba
CAS: 1918-00-9 · C8H6Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1918-00-9
- Molecular Formula
- C8H6Cl2O3
- Molecular Mass
- 221.04 g/mol
Identifiers
CAS Registry Number
1918-00-9
SMILES
COc1c(Cl)ccc(Cl)c1C(=O)O
InChI Key
IWEDIXLBFLAXBO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
Names and Synonyms
- Dicamba Common Name
- Benzoic acid, 3,6-dichloro-2-methoxy- Synonym
- o-Anisic acid, 3,6-dichloro- Synonym
- 3,6-Dichloro-2-methoxybenzoic acid Synonym
- Dicamba Synonym
- 3,6-Dichloro-o-anisic acid Synonym
- 2,5-Dichloro-6-methoxybenzoic acid Synonym
- Mediben Synonym
- 2-Methoxy-3,6-dichlorobenzoic acid Synonym
- Velsicol Compound R Synonym
- Velsicol 58CS11 Synonym
- Dianat Synonym
- MDBA Synonym
- Banvel Synonym
- Banvel SGF Synonym
- Vanquish Synonym
- Banvel 70WP Synonym
- DC Synonym
- Aviator Synonym
- Celebrity B Synonym
- Mais Banvel WG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.04 g/mol | CAS Common Chemistry |
| 221.039 g/mol | RDKit | |
| 221.033 g/mol | chempirical lib | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.57 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dicamba | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C(Cl)=CC=C(Cl)C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-116 °C | CAS Common Chemistry |
| Name | Dicamba | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.7002000000000006 | RDKit |
| 2.7002 | RDKit | |
| Molar Refractivity | 49.97330000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 219.969399412 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 |
|---|
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 = 221.04 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Cl2O3.
