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Molecule
(+)-3-Chloro-1,2-Propanediol
CAS: 60827-45-4 · C3H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60827-45-4
- Molecular Formula
- C3H7ClO2
- Molecular Mass
- 110.54 g/mol
Identifiers
CAS Registry Number
60827-45-4
SMILES
OC[C@H](O)CCl
InChI Key
SSZWWUDQMAHNAQ-GSVOUGTGSA-N
InChI
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1
Names and Synonyms
- (+)-3-Chloro-1,2-Propanediol Systematic Name
- 1,2-Propanediol, 3-chloro-, (2S)- Synonym
- 1,2-Propanediol, 3-chloro-, (S)- Synonym
- (2S)-3-Chloro-1,2-propanediol Synonym
- S-(+)-α-Chlorohydrin Synonym
- (S)-3-Chloro-1,2-propanediol Synonym
- (S)-α-Chlorohydrin Synonym
- (+)-3-Chloro-1,2-propanediol Synonym
- (S)-(+)-3-Chloro-1,2-propanediol Synonym
- (S)-Monochlorohydrin Synonym
- (2S)-3-Chloropropane-1,2-diol Synonym
- 1,2-Propanediol 3-chloro-, (2S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.54 g/mol | CAS Common Chemistry |
| 110.54000000000002 g/mol | RDKit | |
| 110.537 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 110.013457144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 110.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7ClO2.
