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Molecule
3-Bromo-1-Propanol
CAS: 627-18-9 · C3H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 627-18-9
- Molecular Formula
- C3H7BrO
- Molecular Mass
- 138.99 g/mol
Identifiers
CAS Registry Number
627-18-9
SMILES
OCCCBr
InChI Key
RQFUZUMFPRMVDX-UHFFFAOYSA-N
InChI
InChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2
Names and Synonyms
- 3-Bromo-1-Propanol Synonym
- 1-Propanol, 3-bromo- Synonym
- 3-Bromo-1-propanol Synonym
- Trimethylene bromohydrin Synonym
- 3-Hydroxypropyl bromide Synonym
- 1-Bromo-3-propanol Synonym
- 1-Bromo-3-hydroxypropane Synonym
- 3-Bromopropyl alcohol Synonym
- 3-Bromopropane-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.99 g/mol | CAS Common Chemistry |
| 138.992 g/mol | RDKit | |
| Boiling Point | 105 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RQFUZUMFPRMVDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-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 | 0.7637 | RDKit |
| Molar Refractivity | 25.49679999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 137.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 138.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7BrO.
