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Molecule
1-Bromoheptadecane
CAS: 3508-00-7 · C17H35Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3508-00-7
- Molecular Formula
- C17H35Br
- Molecular Mass
- 319.37 g/mol
Identifiers
CAS Registry Number
3508-00-7
SMILES
CCCCCCCCCCCCCCCCCBr
InChI Key
HHSDZLLPIXMEIU-UHFFFAOYSA-N
InChI
InChI=1S/C17H35Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-17H2,1H3
Names and Synonyms
- 1-Bromoheptadecane Synonym
- Heptadecane, 1-bromo- Synonym
- 1-Bromoheptadecane Synonym
- n-Heptadecyl bromide Synonym
- NSC 103682 Synonym
- Heptadecyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.37 g/mol | CAS Common Chemistry |
| 319.37099999999987 g/mol | RDKit | |
| 319.371 g/mol | RDKit | |
| Boiling Point | 349 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H35Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-17H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HHSDZLLPIXMEIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | 1-Bromoheptadecane | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.252700000000007 | RDKit |
| 7.2527 | RDKit | |
| 7.64 | chempirical lib | |
| Molar Refractivity | 88.72300000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 318.19221322000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 319.37 g/mol. Edit any field — others recompute live.
