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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 Mass:
110.54 g/mol
Names and Synonyms:
(+)-3-Chloro-1,2-Propanediol
1,2-Propanediol, 3-chloro-, (2S)-
1,2-Propanediol, 3-chloro-, (S)-
(2S)-3-Chloro-1,2-propanediol
S-(+)-α-Chlorohydrin
(S)-3-Chloro-1,2-propanediol
(S)-α-Chlorohydrin
(+)-3-Chloro-1,2-propanediol
(S)-(+)-3-Chloro-1,2-propanediol
(S)-Monochlorohydrin
(2S)-3-Chloropropane-1,2-diol
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.54 g/mol | CAS Common Chemistry |
| 110.54000000000002 g/mol | RDKit | |
| 110.013457144 g/mol | RDKit | |
| Canonical SMILES | ClCC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SSZWWUDQMAHNAQ-GSVOUGTGSA-N | CAS Common Chemistry |
| Name | (+)-3-Chloro-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.4216 | RDKit |
| Molar Refractivity | 23.812599999999993 | RDKit |
