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Molecule
2,2-Bis(Bromomethyl)-1,3-Propanediol
CAS: 3296-90-0 · C5H10Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3296-90-0
- Molecular Formula
- C5H10Br2O2
- Molecular Mass
- 261.94 g/mol
Identifiers
CAS Registry Number
3296-90-0
SMILES
OCC(CO)(CBr)CBr
InChI Key
CHUGKEQJSLOLHL-UHFFFAOYSA-N
InChI
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2
Names and Synonyms
- 2,2-Bis(Bromomethyl)-1,3-Propanediol Systematic Name
- 1,3-Propanediol, 2,2-bis(bromomethyl)- Synonym
- 2,2-Bis(bromomethyl)-1,3-propanediol Synonym
- Pentaerythritol dibromide Synonym
- Dibromoneopentyl glycol Synonym
- 2,2-Dibromomethyl-1,3-propanediol Synonym
- 1,3-Dibromo-2,2-dimethylolpropane Synonym
- Pentaerythritol dibromohydrin Synonym
- FR 1138 Synonym
- 1,3-Dibromo-2,2-dihydroxymethylpropane Synonym
- FR 522 Synonym
- NSC 9001 Synonym
- 1,3-Dibromo-2,2-bis(hydroxymethyl)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.94 g/mol | CAS Common Chemistry |
| 261.941 g/mol | RDKit | |
| Canonical SMILES | BrCC(CBr)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CHUGKEQJSLOLHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-113 °C | CAS Common Chemistry |
| Name | 2,2-Bis(bromomethyl)-1,3-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.7471999999999999 | RDKit |
| 0.7472 | RDKit | |
| Molar Refractivity | 44.19260000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 259.90475376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 261.94 g/mol. Edit any field — others recompute live.
