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Molecule
1-Bromopentadecane
CAS: 629-72-1 · C15H31Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-72-1
- Molecular Formula
- C15H31Br
- Molecular Mass
- 291.32 g/mol
Identifiers
CAS Registry Number
629-72-1
SMILES
CCCCCCCCCCCCCCCBr
InChI Key
JKOTZBXSNOGCIF-UHFFFAOYSA-N
InChI
InChI=1S/C15H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3
Names and Synonyms
- 1-Bromopentadecane Synonym
- Pentadecane, 1-bromo- Synonym
- 1-Bromopentadecane Synonym
- Pentadecyl bromide Synonym
- n-Pentadecyl bromide Synonym
- NSC 133440 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.32 g/mol | CAS Common Chemistry |
| 291.3169999999999 g/mol | RDKit | |
| 291.317 g/mol | RDKit | |
| Boiling Point | 322 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JKOTZBXSNOGCIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19 °C | CAS Common Chemistry |
| Name | 1-Bromopentadecane | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.472500000000006 | RDKit |
| 6.4725 | RDKit | |
| 6.86 | chempirical lib | |
| Molar Refractivity | 79.48900000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 290.16091309200004 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 = 291.32 g/mol. Edit any field — others recompute live.
