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3,4-Dichlorophenol
CAS: 95-77-2 | C6H4Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-77-2
Molecular Formula:
C6H4Cl2O
Molecular Mass:
163.00 g/mol
Names and Synonyms:
3,4-Dichlorophenol
Phenol, 3,4-dichloro-
3,4-Dichlorophenol
4,5-Dichlorophenol
NSC 60648
Identifiers:
SMILES:
Oc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
Key Properties
Boiling Point
253 °C
CAS Common Chemistry
Melting Point
68 °C
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 | 163.00 g/mol | CAS Common Chemistry |
| 163.00300000000001 g/mol | RDKit | |
| 161.963920108 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 38.12680000000001 | RDKit |
