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Molecule
1-Bromo-2-Propanol
CAS: 19686-73-8 · C3H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19686-73-8
- Molecular Formula
- C3H7BrO
- Molecular Mass
- 138.99 g/mol
Identifiers
CAS Registry Number
19686-73-8
SMILES
CC(O)CBr
InChI Key
WEGOLYBUWCMMMY-UHFFFAOYSA-N
InChI
InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3
Names and Synonyms
- 1-Bromo-2-Propanol Systematic Name
- 2-Propanol, 1-bromo- Synonym
- 1-Bromo-2-propanol Synonym
- 2-Hydroxy-2-methylethyl bromide Synonym
- 2-Hydroxypropyl bromide Synonym
- 1-Bromo-2-hydroxypropane Synonym
- Propylene bromohydrin Synonym
- (±)-1-Bromo-2-propanol 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 | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.5585 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Boiling Point | 146.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEGOLYBUWCMMMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-propanol | 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 | 0.7621 | RDKit |
| Molar Refractivity | 25.47479999999999 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...
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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 = 138.99 g/mol; density = 1.560 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7BrO.
