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2-Chloro-3,6-Difluorobenzenemethanol
CAS: 261762-44-1 | C7H5ClF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261762-44-1
Molecular Formula:
C7H5ClF2O
Molecular Mass:
178.56 g/mol
Names and Synonyms:
2-Chloro-3,6-Difluorobenzenemethanol
Benzenemethanol, 2-chloro-3,6-difluoro-
2-Chloro-3,6-difluorobenzenemethanol
(2-Chloro-3,6-difluorophenyl)methanol
Identifiers:
SMILES:
OCc1c(F)ccc(F)c1Cl
InChI:
InChI=1S/C7H5ClF2O/c8-7-4(3-11)5(9)1-2-6(7)10/h1-2,11H,3H2
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 | 178.56 g/mol | CAS Common Chemistry |
| 178.56499999999997 g/mol | RDKit | |
| 177.9996989 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(F)C(=C1Cl)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF2O/c8-7-4(3-11)5(9)1-2-6(7)10/h1-2,11H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SWOINHLBPZMVBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-3,6-difluorobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.1105 | RDKit |
| Molar Refractivity | 37.29080000000001 | RDKit |
