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Molecule
3-Chloro-1-Propanol
CAS: 627-30-5 · C3H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 627-30-5
- Molecular Formula
- C3H7ClO
- Molecular Mass
- 94.54 g/mol
Identifiers
CAS Registry Number
627-30-5
SMILES
OCCCCl
InChI Key
LAMUXTNQCICZQX-UHFFFAOYSA-N
InChI
InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2
Names and Synonyms
- 3-Chloro-1-Propanol Synonym
- 1-Propanol, 3-chloro- Synonym
- 3-Chloro-1-propanol Synonym
- Trimethylene chlorohydrin Synonym
- 1-Chloro-3-hydroxypropane Synonym
- 3-Chloropropanol Synonym
- 1-Chloro-3-propanol Synonym
- 3-Chloro-1-hydroxypropane Synonym
- 3-Chloropropyl alcohol Synonym
- NSC 60190 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.54 g/mol | CAS Common Chemistry |
| 94.541 g/mol | RDKit | |
| 94.538 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1122 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 165 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LAMUXTNQCICZQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.6075999999999999 | RDKit |
| 0.6076 | RDKit | |
| Molar Refractivity | 22.42279999999999 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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7ClO.
