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Molecule
1,2,3-Tribromopropane
CAS: 96-11-7 · C3H5Br3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-11-7
- Molecular Formula
- C3H5Br3
- Molecular Mass
- 280.78 g/mol
Identifiers
CAS Registry Number
96-11-7
SMILES
BrCC(Br)CBr
InChI Key
FHCLGDLYRUPKAM-UHFFFAOYSA-N
InChI
InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2
Names and Synonyms
- 1,2,3-Tribromopropane Systematic Name
- Propane, 1,2,3-tribromo- Synonym
- 1,2,3-Tribromopropane Synonym
- Glycerol tribromohydrin Synonym
- sym-Tribromopropane Synonym
- NSC 78932 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.78 g/mol | CAS Common Chemistry |
| 280.78499999999997 g/mol | RDKit | |
| 280.785 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4215 g/cm3 @ 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 |
| 2.5397 | RDKit | |
| Molar Refractivity | 40.30300000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 277.79413646 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
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MW = 280.78 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
