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Molecule
Bromocycloheptane
CAS: 2404-35-5 · C7H13Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2404-35-5
- Molecular Formula
- C7H13Br
- Molecular Mass
- 177.08 g/mol
Identifiers
CAS Registry Number
2404-35-5
SMILES
BrC1CCCCCC1
InChI Key
LOXORFRCPXUORP-UHFFFAOYSA-N
InChI
InChI=1S/C7H13Br/c8-7-5-3-1-2-4-6-7/h7H,1-6H2
Names and Synonyms
- Bromocycloheptane Synonym
- Cycloheptane, bromo- Synonym
- Bromocycloheptane Synonym
- Cycloheptyl bromide Synonym
- NSC 9472 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.08 g/mol | CAS Common Chemistry |
| 177.08499999999995 g/mol | RDKit | |
| 177.085 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2599 g/cm3 @ 15.7 °C | CAS Common Chemistry | |
| Boiling Point | 62.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1CCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13Br/c8-7-5-3-1-2-4-6-7/h7H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LOXORFRCPXUORP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromocycloheptane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1041000000000016 | RDKit |
| 3.1041 | RDKit | |
| Molar Refractivity | 40.41700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 176.020062516 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 = 177.08 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
