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2-Propanol, 1-Chloro-, (2S)-
CAS: 37493-16-6 | C3H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37493-16-6
Molecular Formula:
C3H7ClO
Molecular Mass:
94.54 g/mol
Names and Synonyms:
2-Propanol, 1-Chloro-, (2S)-
2-Propanol, 1-chloro-, (2S)-
2-Propanol, 1-chloro-, (S)-
(S)-1-Chloro-2-propanol
(+)-1-Chloro-2-propanol
(2S)-1-Chloropropan-2-ol
Identifiers:
SMILES:
C[C@H](O)CCl
InChI:
InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1
Key Properties
Boiling Point
68-70 °C @ Press: 70 Torr
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 | 94.54 g/mol | CAS Common Chemistry |
| 94.541 g/mol | RDKit | |
| 94.018542524 g/mol | RDKit | |
| Boiling Point | 68-70 °C @ Press: 70 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YYTSGNJTASLUOY-VKHMYHEASA-N | CAS Common Chemistry |
| Name | 2-Propanol, 1-chloro-, (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.6060000000000001 | RDKit |
| Molar Refractivity | 22.400799999999993 | RDKit |
