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Molecule
2-Bromopropane
CAS: 75-26-3 · C3H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75-26-3
- Molecular Formula
- C3H7Br
- Molecular Mass
- 122.99 g/mol
Identifiers
CAS Registry Number
75-26-3
SMILES
CC(C)Br
InChI Key
NAMYKGVDVNBCFQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3
Names and Synonyms
- 2-Bromopropane Systematic Name
- Propane, 2-bromo- Synonym
- 2-Bromopropane Synonym
- Isopropyl bromide Synonym
- sec-Propyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.99 g/mol | CAS Common Chemistry |
| 122.993 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.31 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Bromopropane | CAS Common Chemistry |
| Canonical SMILES | BrC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NAMYKGVDVNBCFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -89.0 °C | CAS Common Chemistry |
| Name | 2-Bromopropane | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7897 | RDKit |
| Molar Refractivity | 24.06299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 121.973112324 g/mol | RDKit |
| Boiling Point | 59.38 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 122.99 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
