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Molecule
2-Bromohexane
CAS: 3377-86-4 · C6H13Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3377-86-4
- Molecular Formula
- C6H13Br
- Molecular Mass
- 165.07 g/mol
Identifiers
CAS Registry Number
3377-86-4
SMILES
CCCCC(C)Br
InChI Key
NEBYCXAKZCQWAW-UHFFFAOYSA-N
InChI
InChI=1S/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3
Names and Synonyms
- 2-Bromohexane Synonym
- Hexane, 2-bromo- Synonym
- 2-Bromohexane Synonym
- 2-Hexyl bromide Synonym
- (±)-2-Bromohexane Synonym
- 1-Methylpentan-1-yl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.07 g/mol | CAS Common Chemistry |
| 165.07399999999998 g/mol | RDKit | |
| 165.074 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1564 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Bromohexane | CAS Common Chemistry |
| Boiling Point | 144 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NEBYCXAKZCQWAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromohexane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9600000000000017 | RDKit |
| 2.96 | RDKit | |
| Molar Refractivity | 37.914 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 164.020062516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 165.07 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13Br.
