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1-Butyl-4-Chlorobenzene
CAS: 15499-27-1 | C10H13Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15499-27-1
Molecular Formula:
C10H13Cl
Molecular Mass:
168.67 g/mol
Names and Synonyms:
1-Butyl-4-Chlorobenzene
Benzene, 1-butyl-4-chloro-
1-Butyl-4-chlorobenzene
p-Chlorobutylbenzene
4-Butylchlorobenzene
4-Butyl-1-chlorobenzene
Identifiers:
SMILES:
CCCCc1ccc(Cl)cc1
InChI:
InChI=1S/C10H13Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
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 | 168.67 g/mol | CAS Common Chemistry |
| 168.66699999999997 g/mol | RDKit | |
| 168.070578096 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKNUPXIXICTRJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butyl-4-chlorobenzene | 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 | 3.6826000000000025 | RDKit |
| Molar Refractivity | 50.064000000000036 | RDKit |
