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Molecule
1-Butyl-4-Chlorobenzene
CAS: 15499-27-1 · C10H13Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15499-27-1
- Molecular Formula
- C10H13Cl
- Molecular Mass
- 168.67 g/mol
Identifiers
CAS Registry Number
15499-27-1
SMILES
CCCCc1ccc(Cl)cc1
InChI Key
SKNUPXIXICTRJE-UHFFFAOYSA-N
InChI
InChI=1S/C10H13Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
Names and Synonyms
- 1-Butyl-4-Chlorobenzene Synonym
- Benzene, 1-butyl-4-chloro- Synonym
- 1-Butyl-4-chlorobenzene Synonym
- p-Chlorobutylbenzene Synonym
- 4-Butylchlorobenzene Synonym
- 4-Butyl-1-chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.67 g/mol | CAS Common Chemistry |
| 168.66699999999997 g/mol | RDKit | |
| 168.667 g/mol | RDKit | |
| 168.664 g/mol | chempirical lib | |
| 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 |
| 3.6826 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 50.064000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 168.070578096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 168.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13Cl.
