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Molecule
1-Bromo-3-Isopropoxybenzene
CAS: 131738-73-3 · C9H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131738-73-3
- Molecular Formula
- C9H11BrO
- Molecular Mass
- 215.09 g/mol
Identifiers
CAS Registry Number
131738-73-3
SMILES
CC(C)Oc1cccc(Br)c1
InChI Key
JYWJZIQSPRFCDB-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BrO/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,1-2H3
Names and Synonyms
- 1-Bromo-3-Isopropoxybenzene Systematic Name
- Benzene, 1-bromo-3-(1-methylethoxy)- Synonym
- 1-Bromo-3-(1-methylethoxy)benzene Synonym
- 1-Bromo-3-isopropoxybenzene Synonym
- 3-Isopropoxyphenyl bromide Synonym
- 1-Bromo-3-[(1-methylethyl)oxy]benzene Synonym
- 3-Bromo-1-isopropoxybenzene Synonym
- 1-Bromo-3-[(propan-2-yl)oxy]benzene Synonym
- 1-Bromo-3-propan-2-yloxybenzene Synonym
- 1-Bromo-3-(propan-2-yloxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.09 g/mol | CAS Common Chemistry |
| 215.08999999999997 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(OC(C)C)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrO/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYWJZIQSPRFCDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-isopropoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.2363000000000017 | RDKit |
| 3.2363 | RDKit | |
| Molar Refractivity | 49.90600000000003 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 |
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 = 215.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11BrO.
