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Molecule
Bromocyclopropane
CAS: 4333-56-6 · C3H5Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4333-56-6
- Molecular Formula
- C3H5Br
- Molecular Mass
- 120.98 g/mol
Identifiers
CAS Registry Number
4333-56-6
SMILES
BrC1CC1
InChI Key
LKXYJYDRLBPHRS-UHFFFAOYSA-N
InChI
InChI=1S/C3H5Br/c4-3-1-2-3/h3H,1-2H2
Names and Synonyms
- Bromocyclopropane Synonym
- Cyclopropane, bromo- Synonym
- Bromocyclopropane Synonym
- Cyclopropyl bromide Synonym
- NSC 89692 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.98 g/mol | CAS Common Chemistry |
| 120.97699999999999 g/mol | RDKit | |
| 120.977 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.5052 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 69 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Br/c4-3-1-2-3/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LKXYJYDRLBPHRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromocyclopropane | 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 | 1.5437 | RDKit |
| Molar Refractivity | 21.948999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 119.95746226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 1.510 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5Br.
