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Molecule
1-Bromononane
CAS: 693-58-3 · C9H19Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 693-58-3
- Molecular Formula
- C9H19Br
- Molecular Mass
- 207.16 g/mol
Identifiers
CAS Registry Number
693-58-3
SMILES
CCCCCCCCCBr
InChI Key
AYMUQTNXKPEMLM-UHFFFAOYSA-N
InChI
InChI=1S/C9H19Br/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3
Names and Synonyms
- 1-Bromononane Systematic Name
- Nonane, 1-bromo- Synonym
- 1-Bromononane Synonym
- Nonyl bromide Synonym
- n-Nonyl bromide Synonym
- 1-n-Nonyl bromide Synonym
- 1-Nonyl bromide Synonym
- 1-Bromo-n-nonane Synonym
- NSC 5519 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.16 g/mol | CAS Common Chemistry |
| 207.155 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0864 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 88 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H19Br/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYMUQTNXKPEMLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29.06 °C | CAS Common Chemistry |
| Name | 1-Bromononane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.1319000000000035 | RDKit |
| 4.1319 | RDKit | |
| 4.52 | chempirical lib | |
| Molar Refractivity | 51.78700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 206.067012708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 207.16 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
