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Molecule
2,6-Dichloro-4-Fluorophenol
CAS: 392-71-2 · C6H3Cl2FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 392-71-2
- Molecular Formula
- C6H3Cl2FO
- Molecular Mass
- 180.99 g/mol
Identifiers
CAS Registry Number
392-71-2
SMILES
Oc1c(Cl)cc(F)cc1Cl
InChI Key
BOJVIFKSTRCIRJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2FO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H
Names and Synonyms
- 2,6-Dichloro-4-Fluorophenol Synonym
- Phenol, 2,6-dichloro-4-fluoro- Synonym
- 2,6-Dichloro-4-fluorophenol Synonym
- NSC 10257 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.99 g/mol | CAS Common Chemistry |
| 180.993 g/mol | RDKit | |
| 180.987 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=C(Cl)C(O)=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2FO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=BOJVIFKSTRCIRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-fluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.8381 | RDKit |
| Molar Refractivity | 38.08480000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.954498296 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.
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MW = 180.99 g/mol. Edit any field — others recompute live.
