Back to Search
1,7-Dibromoheptane
CAS: 4549-31-9 | C7H14Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4549-31-9
Molecular Formula:
C7H14Br2
Molecular Mass:
258.00 g/mol
Names and Synonyms:
1,7-Dibromoheptane
Heptane, 1,7-dibromo-
1,7-Dibromoheptane
Heptamethylene dibromide
NSC 56149
Identifiers:
SMILES:
BrCCCCCCCBr
InChI:
InChI=1S/C7H14Br2/c8-6-4-2-1-3-5-7-9/h1-7H2
Key Properties
Boiling Point
263 °C
CAS Common Chemistry
Melting Point
41.7 °C
CAS Common Chemistry
Density
1.53 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 | 258.00 g/mol | CAS Common Chemistry |
| 257.99699999999996 g/mol | RDKit | |
| 255.946224648 g/mol | RDKit | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.5306 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 263 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H14Br2/c8-6-4-2-1-3-5-7-9/h1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVWSZGCVEZRFBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41.7 °C | CAS Common Chemistry |
| Name | 1,7-Dibromoheptane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.726700000000003 | RDKit |
| Molar Refractivity | 50.67300000000003 | RDKit |
