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Molecule
2-Bromo-5-(1,1-Dimethylethyl)Benzaldehyde
CAS: 875664-28-1 · C11H13BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 875664-28-1
- Molecular Formula
- C11H13BrO
- Molecular Mass
- 241.13 g/mol
Identifiers
CAS Registry Number
875664-28-1
SMILES
CC(C)(C)c1ccc(Br)c(C=O)c1
InChI Key
DWEWHEDCZHKXHK-UHFFFAOYSA-N
InChI
InChI=1S/C11H13BrO/c1-11(2,3)9-4-5-10(12)8(6-9)7-13/h4-7H,1-3H3
Names and Synonyms
- 2-Bromo-5-(1,1-Dimethylethyl)Benzaldehyde Systematic Name
- Benzaldehyde, 2-bromo-5-(1,1-dimethylethyl)- Synonym
- 2-Bromo-5-(1,1-dimethylethyl)benzaldehyde Synonym
- 2-Bromo-5-tert-butylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.13 g/mol | CAS Common Chemistry |
| 241.128 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(=CC=C1Br)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13BrO/c1-11(2,3)9-4-5-10(12)8(6-9)7-13/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWEWHEDCZHKXHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-(1,1-dimethylethyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.5591000000000026 | RDKit |
| 3.5591 | RDKit | |
| 3.39 | chempirical lib | |
| Molar Refractivity | 58.22950000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 240.014977136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 241.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13BrO.
