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Molecule
3,4-Dichlorophenylacetic Acid
CAS: 5807-30-7 · C8H6Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5807-30-7
- Molecular Formula
- C8H6Cl2O2
- Molecular Mass
- 205.04 g/mol
Identifiers
CAS Registry Number
5807-30-7
SMILES
O=C(O)Cc1ccc(Cl)c(Cl)c1
InChI Key
ZOUPGSMSNQLUNW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
Names and Synonyms
- 3,4-Dichlorophenylacetic Acid Systematic Name
- Benzeneacetic acid, 3,4-dichloro- Synonym
- Acetic acid, (3,4-dichlorophenyl)- Synonym
- 3,4-Dichlorobenzeneacetic acid Synonym
- 3,4-Dichlorophenylacetic acid Synonym
- NSC 132186 Synonym
- 2-(3,4-Dichlorophenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 82-82.5 °C | CAS Common Chemistry |
| Molecular Mass | 205.04 g/mol | CAS Common Chemistry |
| 205.034 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZOUPGSMSNQLUNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dichlorophenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.6205000000000007 | RDKit |
| 2.6205 | RDKit | |
| Molar Refractivity | 47.801800000000014 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
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MW = 205.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Cl2O2.
Benzeneacetic acid, 2,4-dichloro-
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Benzoic acid, 2,5-dichloro-, methyl ester
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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
2,6-Dichlorophenylacetic Acid
CAS 6575-24-2
