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Molecule
Bromocyclobutane
CAS: 4399-47-7 · C4H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4399-47-7
- Molecular Formula
- C4H7Br
- Molecular Mass
- 135.00 g/mol
Identifiers
CAS Registry Number
4399-47-7
SMILES
BrC1CCC1
InChI Key
KXVUSQIDCZRUKF-UHFFFAOYSA-N
InChI
InChI=1S/C4H7Br/c5-4-2-1-3-4/h4H,1-3H2
Names and Synonyms
- Bromocyclobutane Synonym
- Cyclobutane, bromo- Synonym
- Bromocyclobutane Synonym
- Cyclobutyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.00 g/mol | CAS Common Chemistry |
| 135.004 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.43 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Boiling Point | 108.2-108.3 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Br/c5-4-2-1-3-4/h4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KXVUSQIDCZRUKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromocyclobutane | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.9338 | RDKit |
| Molar Refractivity | 26.565999999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 133.973112324 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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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Quick conversion
MW = 135.00 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7Br.
