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(+)-3-Chloro-1,2-Propanediol
CAS: 60827-45-4 | C3H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60827-45-4
Molecular Formula:
C3H7ClO2
Molecular Weight:
110.54000000000002 g/mol
Names and Synonyms:
(+)-3-Chloro-1,2-Propanediol
1,2-Propanediol 3-chloro-, (2S)-
(2S)-3-Chloropropane-1,2-diol
(S)-Monochlorohydrin
(S)-(+)-3-Chloro-1,2-propanediol
(+)-3-Chloro-1,2-propanediol
(S)-α-Chlorohydrin
(S)-3-Chloro-1,2-propanediol
S-(+)-α-Chlorohydrin
(2S)-3-Chloro-1,2-propanediol
1,2-Propanediol, 3-chloro-, (S)-
1,2-Propanediol, 3-chloro-, (2S)-
Identifiers:
SMILES:
OC[C@H](O)CCl
InChI:
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.54000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.013457144 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.4216 | RDKit |
| molecular_mass | 110.54 g/mol | Legacy Database |
| cas-canonical-smile | ClCC(O)CO None | Legacy Database |
| cas-inchi | InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=SSZWWUDQMAHNAQ-GSVOUGTGSA-N None | Legacy Database |
| cas-name | (+)-3-Chloro-1,2-propanediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.812599999999993 | RDKit |
