Back to Search
Molecule
2,3-Dibromo-1,1,1-Trifluoropropane
CAS: 431-21-0 · C3H3Br2F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 431-21-0
- Molecular Formula
- C3H3Br2F3
- Molecular Mass
- 255.86 g/mol
Identifiers
CAS Registry Number
431-21-0
SMILES
FC(F)(F)C(Br)CBr
InChI Key
XFOCTDPLVDZSGA-UHFFFAOYSA-N
InChI
InChI=1S/C3H3Br2F3/c4-1-2(5)3(6,7)8/h2H,1H2
Names and Synonyms
- 2,3-Dibromo-1,1,1-Trifluoropropane Synonym
- Propane, 2,3-dibromo-1,1,1-trifluoro- Synonym
- 2,3-Dibromo-1,1,1-trifluoropropane Synonym
- 1,2-Dibromo-3,3,3-trifluoropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.86 g/mol | CAS Common Chemistry |
| 255.85899999999998 g/mol | RDKit | |
| 255.859 g/mol | RDKit | |
| Density | 2.12 g/cm³ | CAS Common Chemistry |
| 2.121 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Boiling Point | 116 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H3Br2F3/c4-1-2(5)3(6,7)8/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XFOCTDPLVDZSGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dibromo-1,1,1-trifluoropropane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.7071000000000005 | RDKit |
| 2.7071 | RDKit | |
| Molar Refractivity | 32.564 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 253.855358956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 255.86 g/mol; density = 2.120 g/mL. Edit any field — others recompute live.
