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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
Names and Synonyms:
2-Bromoheptane
Heptane, 2-bromo-
2-Bromoheptane
2-Heptyl bromide
(±)-2-Bromoheptane
NSC 11768
Heptan-2-yl bromide
Identifiers:
SMILES:
CCCCCC(C)Br
InChI:
InChI=1S/C7H15Br/c1-3-4-5-6-7(2)8/h7H,3-6H2,1-2H3
Key Properties
Boiling Point
166 °C
CAS Common Chemistry
Melting Point
47 °C
CAS Common Chemistry
Density
1.13 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 | 179.10 g/mol | CAS Common Chemistry |
| 179.101 g/mol | RDKit | |
| 178.03571258 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1277 g/cm3 @ Temp: 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 |
| Molar Refractivity | 42.53100000000001 | RDKit |
