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1-Bromo-4-Butylbenzene
CAS: 41492-05-1 | C10H13Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41492-05-1
Molecular Formula:
C10H13Br
Molecular Mass:
213.12 g/mol
Names and Synonyms:
1-Bromo-4-Butylbenzene
Benzene, 1-bromo-4-butyl-
1-Bromo-4-butylbenzene
p-Bromobutylbenzene
p-Butylbromobenzene
4-Butylbromobenzene
4-Butylphenyl bromide
p-Butylphenyl bromide
4-n-Butylbromobenzene
1-Bromo-4-n-butylbenzene
4-Bromo-1-butylbenzene
Identifiers:
SMILES:
CCCCc1ccc(Br)cc1
InChI:
InChI=1S/C10H13Br/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
Key Properties
Boiling Point
102 °C
CAS Common Chemistry
Melting Point
-25.65 °C
CAS Common Chemistry
Density
1.23 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 | 213.12 g/mol | CAS Common Chemistry |
| 213.118 g/mol | RDKit | |
| 212.020062516 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2347 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 102 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Br/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRGVKVZXDWGJBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25.65 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-butylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.791700000000003 | RDKit |
| Molar Refractivity | 52.75400000000003 | RDKit |
