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Molecule
(4-Bromobutoxy)Benzene
CAS: 1200-03-9 · C10H13BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1200-03-9
- Molecular Formula
- C10H13BrO
- Molecular Mass
- 229.12 g/mol
Identifiers
CAS Registry Number
1200-03-9
SMILES
BrCCCCOc1ccccc1
InChI Key
QBLISOIWPZSVIK-UHFFFAOYSA-N
InChI
InChI=1S/C10H13BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
Names and Synonyms
- (4-Bromobutoxy)Benzene Common Name
- Benzene, (4-bromobutoxy)- Synonym
- Ether, 4-bromobutyl phenyl Synonym
- (4-Bromobutoxy)benzene Synonym
- 1-Bromo-4-phenoxybutane Synonym
- 4-Bromobutyl phenyl ether Synonym
- 4-Phenoxybutyl bromide Synonym
- 1-Phenoxy-4-bromobutane Synonym
- 4-Phenoxy-1-bromobutane Synonym
- 4-Bromo-1-phenoxybutane Synonym
- NSC 17155 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.12 g/mol | CAS Common Chemistry |
| 229.11700000000002 g/mol | RDKit | |
| 229.117 g/mol | RDKit | |
| Canonical SMILES | BrCCCCOC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QBLISOIWPZSVIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | (4-Bromobutoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.2405000000000017 | RDKit |
| 3.2405 | RDKit | |
| 3.3 | chempirical lib | |
| Molar Refractivity | 54.96500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 228.014977136 g/mol | RDKit |
| Boiling Point | 156 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 229.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13BrO.
