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Molecule
4-Ethyl-3-Iodo-Α,Α-Dimethylbenzeneacetic Acid
CAS: 1256584-73-2 · C12H15IO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1256584-73-2
- Molecular Formula
- C12H15IO2
- Molecular Mass
- 318.15 g/mol
Identifiers
CAS Registry Number
1256584-73-2
SMILES
CCc1ccc(C(C)(C)C(=O)O)cc1I
InChI Key
RUVGXZCQYVEAKQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H15IO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(14)15/h5-7H,4H2,1-3H3,(H,14,15)
Names and Synonyms
- 4-Ethyl-3-Iodo-Α,Α-Dimethylbenzeneacetic Acid Systematic Name
- Benzeneacetic acid, 4-ethyl-3-iodo-α,α-dimethyl- Synonym
- 4-Ethyl-3-iodo-α,α-dimethylbenzeneacetic acid Synonym
- 2-(4-Ethyl-3-iodophenyl)-2-methylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.15 g/mol | CAS Common Chemistry |
| 318.154 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C(I)=C1)CC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15IO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(14)15/h5-7H,4H2,1-3H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RUVGXZCQYVEAKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethyl-3-iodo-α,α-dimethylbenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.2158000000000015 | RDKit |
| 3.2158 | RDKit | |
| Molar Refractivity | 69.19880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 318.01167772 g/mol | RDKit |
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.
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MW = 318.15 g/mol. Edit any field — others recompute live.
