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Molecule
1,7-Dibromoheptane
CAS: 4549-31-9 · C7H14Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4549-31-9
- Molecular Formula
- C7H14Br2
- Molecular Mass
- 258.00 g/mol
Identifiers
CAS Registry Number
4549-31-9
SMILES
BrCCCCCCCBr
InChI Key
LVWSZGCVEZRFBT-UHFFFAOYSA-N
InChI
InChI=1S/C7H14Br2/c8-6-4-2-1-3-5-7-9/h1-7H2
Names and Synonyms
- 1,7-Dibromoheptane Systematic Name
- Heptane, 1,7-dibromo- Synonym
- 1,7-Dibromoheptane Synonym
- Heptamethylene dibromide Synonym
- NSC 56149 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.00 g/mol | CAS Common Chemistry |
| 257.99699999999996 g/mol | RDKit | |
| 257.997 g/mol | RDKit | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.5306 g/cm3 @ 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 |
| 3.7267 | RDKit | |
| Molar Refractivity | 50.67300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 255.946224648 g/mol | RDKit |
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
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 = 258.00 g/mol; density = 1.530 g/mL. Edit any field — others recompute live.
