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Molecule
1-Bromooctane
CAS: 111-83-1 · C8H17Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-83-1
- Molecular Formula
- C8H17Br
- Molecular Mass
- 193.13 g/mol
Identifiers
CAS Registry Number
111-83-1
SMILES
CCCCCCCCBr
InChI Key
VMKOFRJSULQZRM-UHFFFAOYSA-N
InChI
InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
Names and Synonyms
- 1-Bromooctane Systematic Name
- Octane, 1-bromo- Synonym
- 1-Bromooctane Synonym
- Octyl bromide Synonym
- n-Octyl bromide Synonym
- 1-Octylbromide Synonym
- NSC 9821 Synonym
- 8-Bromooctane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.13 g/mol | CAS Common Chemistry |
| 193.128 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.13312 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 200 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VMKOFRJSULQZRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -55 °C | CAS Common Chemistry |
| Name | 1-Bromooctane | 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 | 3.741800000000003 | RDKit |
| 3.7418 | RDKit | |
| Molar Refractivity | 47.17000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 192.051362644 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 = 193.13 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17Br.
