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Molecule
3,3-Bis(Bromomethyl)Oxetane
CAS: 2402-83-7 · C5H8Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2402-83-7
- Molecular Formula
- C5H8Br2O
- Molecular Mass
- 243.93 g/mol
Identifiers
CAS Registry Number
2402-83-7
SMILES
BrCC1(CBr)COC1
InChI Key
QOPMHMFIIMJWET-UHFFFAOYSA-N
InChI
InChI=1S/C5H8Br2O/c6-1-5(2-7)3-8-4-5/h1-4H2
Names and Synonyms
- 3,3-Bis(Bromomethyl)Oxetane Synonym
- Oxetane, 3,3-bis(bromomethyl)- Synonym
- 3,3-Bis(bromomethyl)oxetane Synonym
- BBMO Synonym
- NSC 281665 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.93 g/mol | CAS Common Chemistry |
| 243.92599999999996 g/mol | RDKit | |
| 243.926 g/mol | RDKit | |
| Density | 1.83 g/cm³ | CAS Common Chemistry |
| 1.83 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCC1(CBr)COC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Br2O/c6-1-5(2-7)3-8-4-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QOPMHMFIIMJWET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | 3,3-Bis(bromomethyl)oxetane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.7928 | RDKit |
| Molar Refractivity | 40.84000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 241.894189076 g/mol | RDKit |
| Boiling Point | 121 °C @ 1.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 |
|---|
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 = 243.93 g/mol; density = 1.830 g/mL. Edit any field — others recompute live.
