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1-Bromoheptane
CAS: 629-04-9 | C7H15Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-04-9
Molecular Formula:
C7H15Br
Molecular Mass:
179.10 g/mol
Names and Synonyms:
1-Bromoheptane
Heptane, 1-bromo-
1-Bromoheptane
Heptyl bromide
n-Heptyl bromide
1-Heptyl bromide
NSC 7315
Identifiers:
SMILES:
CCCCCCCBr
InChI:
InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3
Key Properties
Boiling Point
179 °C
CAS Common Chemistry
Melting Point
-58 °C
CAS Common Chemistry
Density
1.16 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 | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1596 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 179 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSXKDWGTSHCFPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -58 °C | CAS Common Chemistry |
| Name | 1-Bromoheptane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.351700000000002 | RDKit |
| Molar Refractivity | 42.55300000000001 | RDKit |
