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Molecule
(3-Bromopropoxy)Benzene
CAS: 588-63-6 · C9H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 588-63-6
- Molecular Formula
- C9H11BrO
- Molecular Mass
- 215.09 g/mol
Identifiers
CAS Registry Number
588-63-6
SMILES
BrCCCOc1ccccc1
InChI Key
NIDWUZTTXGJFNN-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
Names and Synonyms
- (3-Bromopropoxy)Benzene Common Name
- Benzene, (3-bromopropoxy)- Synonym
- Ether, 3-bromopropyl phenyl Synonym
- (3-Bromopropoxy)benzene Synonym
- γ-Phenoxypropyl bromide Synonym
- 3-Phenoxypropyl bromide Synonym
- 3-Bromopropyl phenyl ether Synonym
- 1-Bromo-3-phenoxypropane Synonym
- 3-Bromo-1-phenoxypropane Synonym
- 3-Phenoxy-1-bromopropane Synonym
- NSC 2641 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.09 g/mol | CAS Common Chemistry |
| 215.09000000000003 g/mol | RDKit | |
| Canonical SMILES | BrCCCOC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NIDWUZTTXGJFNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10.7 °C | CAS Common Chemistry |
| Name | (3-Bromopropoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.8504000000000005 | RDKit |
| 2.8504 | RDKit | |
| 2.91 | chempirical lib | |
| Molar Refractivity | 50.34800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 213.999327072 g/mol | RDKit |
| Boiling Point | 136-142 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 215.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11BrO.
