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1,2,3-Tribromopropane
CAS: 96-11-7 | C3H5Br3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-11-7
Molecular Formula:
C3H5Br3
Molecular Mass:
280.78 g/mol
Names and Synonyms:
1,2,3-Tribromopropane
Propane, 1,2,3-tribromo-
1,2,3-Tribromopropane
Glycerol tribromohydrin
sym-Tribromopropane
NSC 78932
Identifiers:
SMILES:
BrCC(Br)CBr
InChI:
InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2
Key Properties
Boiling Point
222.1 °C
CAS Common Chemistry
Melting Point
16.9 °C
CAS Common Chemistry
Density
1.42 g/cm³
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 | 280.78 g/mol | CAS Common Chemistry |
| 280.78499999999997 g/mol | RDKit | |
| 277.79413646 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4215 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2,3-Tribromopropane | CAS Common Chemistry |
| Boiling Point | 222.1 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FHCLGDLYRUPKAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.9 °C | CAS Common Chemistry |
| Name | 1,2,3-Tribromopropane | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.5397000000000007 | RDKit |
| Molar Refractivity | 40.30300000000001 | RDKit |
