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Molecule
Propylene Chlorohydrin
CAS: 78-89-7 · C3H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-89-7
- Molecular Formula
- C3H7ClO
- Molecular Mass
- 94.54 g/mol
Identifiers
CAS Registry Number
78-89-7
SMILES
CC(Cl)CO
InChI Key
VZIQXGLTRZLBEX-UHFFFAOYSA-N
InChI
InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3
Names and Synonyms
- Propylene Chlorohydrin Common Name
- 1-Propanol, 2-chloro- Synonym
- 2-Chloro-1-propanol Synonym
- 2-Chloropropyl alcohol Synonym
- Propylene chlorohydrin Synonym
- 2-Chloropropanol Synonym
- 1-Hydroxy-2-chloropropane Synonym
- β-Propylene chlorohydrin Synonym
- NSC 122672 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | ClC(C)CO | CAS Common Chemistry |
| Molecular Mass | 94.54 g/mol | CAS Common Chemistry |
| 94.541 g/mol | RDKit | |
| 94.538 g/mol | chempirical lib | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.103 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 133-134 °C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZIQXGLTRZLBEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Propylene chlorohydrin | 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 |
| 0.606 | RDKit | |
| Molar Refractivity | 22.400799999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 94.018542524 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 = 94.54 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7ClO.
