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(-)-3-Chloro-1-Phenyl-1-Propanol
CAS: 100306-34-1 | C9H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100306-34-1
Molecular Formula:
C9H11ClO
Molecular Mass:
170.64 g/mol
Names and Synonyms:
(-)-3-Chloro-1-Phenyl-1-Propanol
Benzenemethanol, α-(2-chloroethyl)-, (αS)-
Benzenemethanol, α-(2-chloroethyl)-, (S)-
(αS)-α-(2-Chloroethyl)benzenemethanol
(S)-3-Chloro-1-phenyl-1-propanol
(S)-(-)-3-Chloro-1-phenyl-1-propanol
(S)-3-Chloro-1-phenyl-propanol
(-)-3-Chloro-1-phenyl-1-propanol
(S)-1-Phenyl-3-chloro-1-propanol
(1S)-3-Chloro-1-phenylpropan-1-ol
Identifiers:
SMILES:
O[C@@H](CCCl)c1ccccc1
InChI:
InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m0/s1
Key Properties
Melting Point
56-57 °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 | 170.64 g/mol | CAS Common Chemistry |
| 170.639 g/mol | RDKit | |
| 170.049842652 g/mol | RDKit | |
| Canonical SMILES | ClCCC(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JZFUHAGLMZWKTF-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 56-57 °C | CAS Common Chemistry |
| Name | (-)-3-Chloro-1-phenyl-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3489000000000004 | RDKit |
| Molar Refractivity | 46.738800000000026 | RDKit |
