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Molecule
1,1-Bis(Bromomethyl)Cyclopropane
CAS: 29086-41-7 · C5H8Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29086-41-7
- Molecular Formula
- C5H8Br2
- Molecular Mass
- 227.93 g/mol
Identifiers
CAS Registry Number
29086-41-7
SMILES
BrCC1(CBr)CC1
InChI Key
GJCHFNVRRQTXHL-UHFFFAOYSA-N
InChI
InChI=1S/C5H8Br2/c6-3-5(4-7)1-2-5/h1-4H2
Names and Synonyms
- 1,1-Bis(Bromomethyl)Cyclopropane Systematic Name
- Cyclopropane, 1,1-bis(bromomethyl)- Synonym
- 1,1-Bis(bromomethyl)cyclopropane Synonym
- 1,1-Di(bromomethyl)cyclopropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.93 g/mol | CAS Common Chemistry |
| 227.92699999999996 g/mol | RDKit | |
| 227.927 g/mol | RDKit | |
| Canonical SMILES | BrCC1(CBr)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Br2/c6-3-5(4-7)1-2-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GJCHFNVRRQTXHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Bis(bromomethyl)cyclopropane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.556400000000001 | RDKit |
| 2.5564 | RDKit | |
| Molar Refractivity | 39.25500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 225.899274456 g/mol | RDKit |
| Boiling Point | 63.7-64.0 °C @ 5.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 227.93 g/mol. Edit any field — others recompute live.
