Back to Search
Molecule
Methyl 2,5-Dichlorobenzoate
CAS: 2905-69-3 · C8H6Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2905-69-3
- Molecular Formula
- C8H6Cl2O2
- Molecular Mass
- 205.04 g/mol
Identifiers
CAS Registry Number
2905-69-3
SMILES
COC(=O)c1cc(Cl)ccc1Cl
InChI Key
SPJQBGGHUDNAIC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
Names and Synonyms
- Methyl 2,5-Dichlorobenzoate Systematic Name
- Benzoic acid, 2,5-dichloro-, methyl ester Synonym
- Methyl 2,5-dichlorobenzoate Synonym
- 2,5-Dichlorobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.04 g/mol | CAS Common Chemistry |
| 205.04000000000002 g/mol | RDKit | |
| 205.034 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CC(Cl)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SPJQBGGHUDNAIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-40 °C | CAS Common Chemistry |
| Name | Methyl 2,5-dichlorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.780000000000001 | RDKit |
| 2.78 | RDKit | |
| Molar Refractivity | 47.80150000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 203.974484792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 205.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Cl2O2.
Benzeneacetic acid, 2,4-dichloro-
CAS 19719-28-9
Benzoic acid, 2,3-dichloro-, methyl ester
CAS 2905-54-6
Benzoic Acid, 2,4-Dichloro-, Methyl Ester
CAS 35112-28-8
Benzeneacetic acid, 3,5-dichloro-
CAS 51719-65-4
Benzeneacetic acid, 3,4-dichloro-
CAS 5807-30-7
2,6-Dichlorophenylacetic Acid
CAS 6575-24-2
