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1-Bromotetradecane
CAS: 112-71-0 | C14H29Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-71-0
Molecular Formula:
C14H29Br
Molecular Mass:
277.29 g/mol
Names and Synonyms:
1-Bromotetradecane
Tetradecane, 1-bromo-
1-Bromotetradecane
n-Tetradecyl-1-bromide
Tetradecyl bromide
Myristyl bromide
1-Tetradecyl bromide
n-Tetradecyl bromide
NSC 83468
Identifiers:
SMILES:
CCCCCCCCCCCCCCBr
InChI:
InChI=1S/C14H29Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3
Key Properties
Boiling Point
307 °C
CAS Common Chemistry
Melting Point
5.6 °C
CAS Common Chemistry
Density
1.02 g/cm³
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 | 277.29 g/mol | CAS Common Chemistry |
| 277.28999999999996 g/mol | RDKit | |
| 276.145263028 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.017 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 307 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H29Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KOFZTCSTGIWCQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.6 °C | CAS Common Chemistry |
| Name | 1-Bromotetradecane | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.082400000000006 | RDKit |
| Molar Refractivity | 74.87200000000006 | RDKit |
