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Molecule
1-Bromoheptane
CAS: 629-04-9 · C7H15Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 629-04-9
- Molecular Formula
- C7H15Br
- Molecular Mass
- 179.10 g/mol
Identifiers
CAS Registry Number
629-04-9
SMILES
CCCCCCCBr
InChI Key
LSXKDWGTSHCFPP-UHFFFAOYSA-N
InChI
InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3
Names and Synonyms
- 1-Bromoheptane Synonym
- Heptane, 1-bromo- Synonym
- 1-Bromoheptane Synonym
- Heptyl bromide Synonym
- n-Heptyl bromide Synonym
- 1-Heptyl bromide Synonym
- NSC 7315 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 | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1596 g/cm3 @ 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 |
| 3.3517 | RDKit | |
| Molar Refractivity | 42.55300000000001 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 = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15Br.
