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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
Names and Synonyms:
Bromocyclobutane
Cyclobutane, bromo-
Bromocyclobutane
Cyclobutyl bromide
Identifiers:
SMILES:
BrC1CCC1
InChI:
InChI=1S/C4H7Br/c5-4-2-1-3-4/h4H,1-3H2
Key Properties
Boiling Point
108.2-108.3 °C
CAS Common Chemistry
Density
1.43 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.00 g/mol | CAS Common Chemistry |
| 135.004 g/mol | RDKit | |
| 133.973112324 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.43 g/cm3 @ Temp: 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 | RDKit |
