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Molecule
2-Bromooctane
CAS: 557-35-7 · C8H17Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 557-35-7
- Molecular Formula
- C8H17Br
- Molecular Mass
- 193.13 g/mol
Identifiers
CAS Registry Number
557-35-7
SMILES
CCCCCCC(C)Br
InChI Key
FTJHYGJLHCGQHQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H17Br/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3
Names and Synonyms
- 2-Bromooctane Synonym
- Octane, 2-bromo- Synonym
- 2-Bromooctane Synonym
- sec-Octyl bromide Synonym
- 2-Octyl bromide Synonym
- 1-Methylheptyl bromide Synonym
- (±)-2-Bromooctane Synonym
- NSC 8060 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 | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0982 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 72 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17Br/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FTJHYGJLHCGQHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromooctane | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.7402000000000033 | RDKit |
| 3.7402 | RDKit | |
| Molar Refractivity | 47.14800000000003 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 = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17Br.
