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Dicamba
CAS: 1918-00-9 | C8H6Cl2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1918-00-9
Molecular Formula:
C8H6Cl2O3
Molecular Mass:
221.04 g/mol
Names and Synonyms:
Dicamba
Benzoic acid, 3,6-dichloro-2-methoxy-
o-Anisic acid, 3,6-dichloro-
3,6-Dichloro-2-methoxybenzoic acid
Dicamba
3,6-Dichloro-o-anisic acid
2,5-Dichloro-6-methoxybenzoic acid
Mediben
2-Methoxy-3,6-dichlorobenzoic acid
Velsicol Compound R
Velsicol 58CS11
Dianat
MDBA
Banvel
Banvel SGF
Vanquish
Banvel 70WP
DC
Aviator
Celebrity B
Mais Banvel WG
Identifiers:
SMILES:
COc1c(Cl)ccc(Cl)c1C(=O)O
InChI:
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
Key Properties
Melting Point
114-116 °C
CAS Common Chemistry
Density
1.57 g/cm³
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 | 221.04 g/mol | CAS Common Chemistry |
| 221.039 g/mol | RDKit | |
| 219.969399412 g/mol | RDKit | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.57 g/cm3 @ Temp: 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 |
| Molar Refractivity | 49.97330000000001 | RDKit |
