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Molecule
1-Bromo-4-Nonylbenzene
CAS: 51554-94-0 · C15H23Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51554-94-0
- Molecular Formula
- C15H23Br
- Molecular Mass
- 283.25 g/mol
Identifiers
CAS Registry Number
51554-94-0
SMILES
CCCCCCCCCc1ccc(Br)cc1
InChI Key
LVCWOFRWEVUMNY-UHFFFAOYSA-N
InChI
InChI=1S/C15H23Br/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13H,2-9H2,1H3
Names and Synonyms
- 1-Bromo-4-Nonylbenzene Systematic Name
- Benzene, 1-bromo-4-nonyl- Synonym
- 1-Bromo-4-nonylbenzene Synonym
- 4-Bromophenylnonane Synonym
- 4-n-Nonylbromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.25 g/mol | CAS Common Chemistry |
| 283.25300000000004 g/mol | RDKit | |
| 283.253 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H23Br/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13H,2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVCWOFRWEVUMNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-nonylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.742200000000005 | RDKit |
| 5.7422 | RDKit | |
| 5.54 | chempirical lib | |
| Molar Refractivity | 75.83900000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 282.09831283600005 g/mol | RDKit |
| Boiling Point | 107 °C @ 0.20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 283.25 g/mol. Edit any field — others recompute live.
