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Molecule
1-Bromo-4-Butylbenzene
CAS: 41492-05-1 · C10H13Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41492-05-1
- Molecular Formula
- C10H13Br
- Molecular Mass
- 213.12 g/mol
Identifiers
CAS Registry Number
41492-05-1
SMILES
CCCCc1ccc(Br)cc1
InChI Key
BRGVKVZXDWGJBX-UHFFFAOYSA-N
InChI
InChI=1S/C10H13Br/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
Names and Synonyms
- 1-Bromo-4-Butylbenzene Systematic Name
- Benzene, 1-bromo-4-butyl- Synonym
- 1-Bromo-4-butylbenzene Synonym
- p-Bromobutylbenzene Synonym
- p-Butylbromobenzene Synonym
- 4-Butylbromobenzene Synonym
- 4-Butylphenyl bromide Synonym
- p-Butylphenyl bromide Synonym
- 4-n-Butylbromobenzene Synonym
- 1-Bromo-4-n-butylbenzene Synonym
- 4-Bromo-1-butylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.12 g/mol | CAS Common Chemistry |
| 213.118 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2347 g/cm3 @ 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 |
| 3.7917 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 52.75400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 212.020062516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 213.12 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13Br.
