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1-Bromooctadecane
CAS: 112-89-0 | C18H37Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-89-0
Molecular Formula:
C18H37Br
Molecular Mass:
333.40 g/mol
Names and Synonyms:
1-Bromooctadecane
Octadecane, 1-bromo-
1-Bromooctadecane
Octadecyl bromide
n-Octadecyl bromide
Stearyl bromide
NSC 5542
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCBr
InChI:
InChI=1S/C18H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3
Key Properties
Boiling Point
210 °C
CAS Common Chemistry
Melting Point
28.2 °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 | 333.40 g/mol | CAS Common Chemistry |
| 333.3979999999999 g/mol | RDKit | |
| 332.20786328400004 g/mol | RDKit | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WSULSMOGMLRGKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.2 °C | CAS Common Chemistry |
| Name | 1-Bromooctadecane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.642800000000007 | RDKit |
| Molar Refractivity | 93.34000000000007 | RDKit |
