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Molecule
1-Propene, 1-Bromo-, (1E)-
CAS: 590-15-8 · C3H5Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 590-15-8
- Molecular Formula
- C3H5Br
- Molecular Mass
- 120.98 g/mol
Identifiers
CAS Registry Number
590-15-8
SMILES
C/C=C/Br
InChI Key
NNQDMQVWOWCVEM-NSCUHMNNSA-N
InChI
InChI=1S/C3H5Br/c1-2-3-4/h2-3H,1H3/b3-2+
Names and Synonyms
- 1-Propene, 1-Bromo-, (1E)- Synonym
- 1-Propene, 1-bromo-, (1E)- Synonym
- Propene, 1-bromo-, (E)- Synonym
- 1-Propene, 1-bromo-, (E)- Synonym
- Propene, 1-bromo-, trans- Synonym
- trans-1-Bromopropene Synonym
- trans-1-Bromo-1-propene Synonym
- (E)-1-Bromo-1-propylene Synonym
- (E)-1-Bromo-1-propene Synonym
- (E)-1-Propenyl bromide Synonym
- (E)-1-Bromopropene Synonym
- 1-Bromo-(1E)-propene Synonym
- (E)-1-Bromo-1-propene Synonym
- (E)-1-Bromoprop-1-ene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.98 g/mol | CAS Common Chemistry |
| 120.977 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4062 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Br/c1-2-3-4/h2-3H,1H3/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=NNQDMQVWOWCVEM-NSCUHMNNSA-N | CAS Common Chemistry |
| Name | 1-Propene, 1-bromo-, (1E)- | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9149 | RDKit |
| 1.82 | chempirical lib | |
| Molar Refractivity | 23.740999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 119.95746226 g/mol | RDKit |
| Boiling Point | 59-60 °C @ 755 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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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 = 120.98 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5Br.
