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Molecule
3,4-Dichlorophenol
CAS: 95-77-2 · C6H4Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-77-2
- Molecular Formula
- C6H4Cl2O
- Molecular Mass
- 163.00 g/mol
Identifiers
CAS Registry Number
95-77-2
SMILES
Oc1ccc(Cl)c(Cl)c1
InChI Key
WDNBURPWRNALGP-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
Names and Synonyms
- 3,4-Dichlorophenol Synonym
- Phenol, 3,4-dichloro- Synonym
- 3,4-Dichlorophenol Synonym
- 4,5-Dichlorophenol Synonym
- NSC 60648 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.00 g/mol | CAS Common Chemistry |
| 163.00300000000001 g/mol | RDKit | |
| 163.003 g/mol | RDKit | |
| 162.997 g/mol | chempirical lib | |
| Boiling Point | 253 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(O)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=WDNBURPWRNALGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 3,4-Dichlorophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.6990000000000007 | RDKit |
| 2.699 | RDKit | |
| Molar Refractivity | 38.12680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.963920108 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 = 163.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl2O.
