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Molecule
1-Bromo-4-(Hexyloxy)Benzene
CAS: 30752-19-3 · C12H17BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30752-19-3
- Molecular Formula
- C12H17BrO
- Molecular Mass
- 257.17 g/mol
Identifiers
CAS Registry Number
30752-19-3
SMILES
CCCCCCOc1ccc(Br)cc1
InChI Key
GKLMJONYGGTHHM-UHFFFAOYSA-N
InChI
InChI=1S/C12H17BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3
Names and Synonyms
- 1-Bromo-4-(Hexyloxy)Benzene Synonym
- Benzene, 1-bromo-4-(hexyloxy)- Synonym
- Ether, p-bromophenyl hexyl Synonym
- 1-Bromo-4-(hexyloxy)benzene Synonym
- p-(Hexyloxy)bromobenzene Synonym
- p-Bromophenyl hexyl ether Synonym
- 4-Hexyloxybromobenzene Synonym
- 4-Hexyloxybenzene bromide Synonym
- 1-Bromo-4-hexoxybenzene Synonym
- 1-Bromo-4-n-hexyloxybenzene Synonym
- 1-(4-Bromophenoxy)hexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.17 g/mol | CAS Common Chemistry |
| 257.171 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKLMJONYGGTHHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-(hexyloxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.4082000000000034 | RDKit |
| 4.4082 | RDKit | |
| 4.08 | chempirical lib | |
| Molar Refractivity | 63.77900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 256.046277264 g/mol | RDKit |
| Boiling Point | 140-143 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 257.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17BrO.
