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(Αs)-2,6-Dichloro-3-Fluoro-Α-Methylbenzenemethanol
CAS: 877397-65-4 | C8H7Cl2FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
877397-65-4
Molecular Formula:
C8H7Cl2FO
Molecular Mass:
209.05 g/mol
Names and Synonyms:
(Αs)-2,6-Dichloro-3-Fluoro-Α-Methylbenzenemethanol
Benzenemethanol, 2,6-dichloro-3-fluoro-α-methyl-, (αS)-
(αS)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol
(1S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol
(S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol
(1S)-1-(2,6-Dichloro-3-fluorophenyl)ethan-1-ol
(1S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol
(1S)-1-(2,6-Dichloro-3-fluorophenyl)ethan-1-ol
Identifiers:
SMILES:
C[C@H](O)c1c(Cl)ccc(F)c1Cl
InChI:
InChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3/t4-/m0/s1
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 |
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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 | 209.05 g/mol | CAS Common Chemistry |
| 209.047 g/mol | RDKit | |
| 207.985798424 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(Cl)C(=C1Cl)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JAOYKRSASYNDGH-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | (αS)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.1858000000000004 | RDKit |
| Molar Refractivity | 47.053800000000024 | RDKit |
