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(Αs)-Α-(Chloromethyl)-3,4-Difluorobenzenemethanol
CAS: 1006376-60-8 | C8H7ClF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1006376-60-8
Molecular Formula:
C8H7ClF2O
Molecular Mass:
192.59 g/mol
Names and Synonyms:
(Αs)-Α-(Chloromethyl)-3,4-Difluorobenzenemethanol
Benzenemethanol, α-(chloromethyl)-3,4-difluoro-, (αS)-
(αS)-α-(Chloromethyl)-3,4-difluorobenzenemethanol
(S)-2-Chloro-1-(3,4-difluorophenyl)ethanol
(1S)-2-Chloro-1-(3,4-difluorophenyl)ethan-1-ol
(1S)-2-Chloro-1-(3,4-difluorophenyl)ethanol
Identifiers:
SMILES:
O[C@H](CCl)c1ccc(F)c(F)c1
InChI:
InChI=1S/C8H7ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,12H,4H2/t8-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 192.59 g/mol | CAS Common Chemistry |
| 192.59199999999996 g/mol | RDKit | |
| 192.015348964 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1F)C(O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,12H,4H2/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RYOLLNVCYSUXCP-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | (αS)-α-(Chloromethyl)-3,4-difluorobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.237 | RDKit |
| Molar Refractivity | 42.03780000000002 | RDKit |
