Back to Search
2,2-Bis(Bromomethyl)-1,3-Propanediol
CAS: 3296-90-0 | C5H10Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3296-90-0
Molecular Formula:
C5H10Br2O2
Molecular Mass:
261.94 g/mol
Names and Synonyms:
2,2-Bis(Bromomethyl)-1,3-Propanediol
1,3-Propanediol, 2,2-bis(bromomethyl)-
2,2-Bis(bromomethyl)-1,3-propanediol
Pentaerythritol dibromide
Dibromoneopentyl glycol
2,2-Dibromomethyl-1,3-propanediol
1,3-Dibromo-2,2-dimethylolpropane
Pentaerythritol dibromohydrin
FR 1138
1,3-Dibromo-2,2-dihydroxymethylpropane
FR 522
NSC 9001
1,3-Dibromo-2,2-bis(hydroxymethyl)propane
Identifiers:
SMILES:
OCC(CO)(CBr)CBr
InChI:
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2
Key Properties
Melting Point
111-113 °C
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 | 261.94 g/mol | CAS Common Chemistry |
| 261.941 g/mol | RDKit | |
| 259.90475376 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 |
| Molar Refractivity | 44.19260000000003 | RDKit |
