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Molecule
2-Bromoheptane
CAS: 1974-04-5 · C7H15Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1974-04-5
- Molecular Formula
- C7H15Br
- Molecular Mass
- 179.10 g/mol
Identifiers
CAS Registry Number
1974-04-5
SMILES
CCCCCC(C)Br
InChI Key
HLAUCEOFCOXKNF-UHFFFAOYSA-N
InChI
InChI=1S/C7H15Br/c1-3-4-5-6-7(2)8/h7H,3-6H2,1-2H3
Names and Synonyms
- 2-Bromoheptane Systematic Name
- Heptane, 2-bromo- Synonym
- 2-Bromoheptane Synonym
- 2-Heptyl bromide Synonym
- (±)-2-Bromoheptane Synonym
- NSC 11768 Synonym
- Heptan-2-yl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.10 g/mol | CAS Common Chemistry |
| 179.101 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1277 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 166 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15Br/c1-3-4-5-6-7(2)8/h7H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HLAUCEOFCOXKNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | 2-Bromoheptane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.350100000000002 | RDKit |
| 3.3501 | RDKit | |
| Molar Refractivity | 42.53100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 178.03571258 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 = 179.10 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15Br.
