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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
Names and Synonyms:
1-Bromopentadecane
Pentadecane, 1-bromo-
1-Bromopentadecane
Pentadecyl bromide
n-Pentadecyl bromide
NSC 133440
Identifiers:
SMILES:
CCCCCCCCCCCCCCCBr
InChI:
InChI=1S/C15H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3
Key Properties
Boiling Point
322 °C
CAS Common Chemistry
Melting Point
19 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.32 g/mol | CAS Common Chemistry |
| 291.3169999999999 g/mol | RDKit | |
| 290.16091309200004 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 |
| Molar Refractivity | 79.48900000000006 | RDKit |
