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1-Bromo-4-Pentylbenzene
CAS: 51554-95-1 | C11H15Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51554-95-1
Molecular Formula:
C11H15Br
Molecular Mass:
227.14 g/mol
Names and Synonyms:
1-Bromo-4-Pentylbenzene
Benzene, 1-bromo-4-pentyl-
1-Bromo-4-pentylbenzene
p-Pentylbromobenzene
4-Pentylbromobenzene
p-Pentylphenyl bromide
4-n-Pentylbromobenzene
Identifiers:
SMILES:
CCCCCc1ccc(Br)cc1
InChI:
InChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
Key Properties
Boiling Point
109-110 °C @ Press: 4 Torr
CAS Common Chemistry
Density
1.20 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 | 227.14 g/mol | CAS Common Chemistry |
| 227.14499999999998 g/mol | RDKit | |
| 226.03571258 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2038 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 109-110 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGCJPYYTVBHQGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-pentylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.1818000000000035 | RDKit |
| Molar Refractivity | 57.37100000000004 | RDKit |
