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Molecule
1,3-Dichloropropan-2-Ol
CAS: 96-23-1 · C3H6Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-23-1
- Molecular Formula
- C3H6Cl2O
- Molecular Mass
- 128.99 g/mol
Identifiers
CAS Registry Number
96-23-1
SMILES
OC(CCl)CCl
InChI Key
DEWLEGDTCGBNGU-UHFFFAOYSA-N
InChI
InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2
Names and Synonyms
- 1,3-Dichloropropan-2-Ol Systematic Name
- 2-Propanol, 1,3-dichloro- Synonym
- 1,3-Dichloro-2-propanol Synonym
- sym-Dichloroisopropyl alcohol Synonym
- Glycerol α,γ-dichlorohydrin Synonym
- sym-Glycerol dichlorohydrin Synonym
- α,γ-Dichlorohydrin Synonym
- 1,3-Dichloro-2-hydroxypropane Synonym
- Glycerol 1,3-dichlorohydrin Synonym
- α-Dichlorohydrin Synonym
- 1,3-Dichloroisopropanol Synonym
- Propylene dichlorohydrin Synonym
- 1,3-Dichloroisopropyl alcohol Synonym
- 1,3-Dichlorohydrin Synonym
- 2-Chloro-1-(chloromethyl)ethanol Synonym
- Bis(chloromethyl)methanol Synonym
- NSC 70982 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.99 g/mol | CAS Common Chemistry |
| 128.986 g/mol | RDKit | |
| 128.98 g/mol | chempirical lib | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3506 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Dichloropropan-2-ol | CAS Common Chemistry |
| Canonical SMILES | ClCC(O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DEWLEGDTCGBNGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -4 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-2-propanol | CAS Common Chemistry |
| 1,3-Dichloropropan-2-ol | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.8249 | RDKit |
| Molar Refractivity | 27.446799999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 127.979570172 g/mol | RDKit |
| Boiling Point | 174.3 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 128.99 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6Cl2O.
