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Molecule
Benzoic Acid, 2,4-Dichloro-, Methyl Ester
CAS: 35112-28-8 · C8H6Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35112-28-8
- Molecular Formula
- C8H6Cl2O2
- Molecular Mass
- 205.04 g/mol
Identifiers
CAS Registry Number
35112-28-8
SMILES
COC(=O)c1ccc(Cl)cc1Cl
InChI Key
VCRWILYAWSRHBN-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
Names and Synonyms
- Benzoic Acid, 2,4-Dichloro-, Methyl Ester Synonym
- Benzoic acid, 2,4-dichloro-, methyl ester Synonym
- Methyl 2,4-dichlorobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.04 g/mol | CAS Common Chemistry |
| 205.034 g/mol | chempirical lib | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.572 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)C1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCRWILYAWSRHBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2,4-dichloro-, methyl ester | 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 |
| Boiling Point | 132 °C @ 15 Torr | CAS Common Chemistry |
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
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MW = 205.04 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
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