Back to Search
Molecule
3-Cyano-4-(1-Methylethoxy)Benzoic Acid
CAS: 258273-31-3 · C11H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 258273-31-3
- Molecular Formula
- C11H11NO3
- Molecular Mass
- 205.21 g/mol
Identifiers
CAS Registry Number
258273-31-3
SMILES
CC(C)Oc1ccc(C(=O)O)cc1C#N
InChI Key
FQGLEMDXDTZJMJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO3/c1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h3-5,7H,1-2H3,(H,13,14)
Names and Synonyms
- 3-Cyano-4-(1-Methylethoxy)Benzoic Acid Synonym
- Benzoic acid, 3-cyano-4-(1-methylethoxy)- Synonym
- 3-Cyano-4-(1-methylethoxy)benzoic acid Synonym
- 3-Cyano-4-isopropyloxybenzoic acid Synonym
- 3-Cyano-4-isopropoxybenzoic acid Synonym
- 3-Cyano-4-[(1-methylethyl)oxy]benzoic acid Synonym
- 3-Cyano-4-(propan-2-yloxy)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.213 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(=CC=C1OC(C)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h3-5,7H,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FQGLEMDXDTZJMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyano-4-(1-methylethoxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.32 Ų | RDKit |
| LogP | 2.04368 | RDKit |
| 2.0437 | RDKit | |
| Molar Refractivity | 53.88030000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 205.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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
Convert
Quick conversion
MW = 205.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO3.
2-(3-Hydroxypropyl)-1H-Isoindole-1,3(2H)-Dione
CAS 883-44-3
2-Benzofurancarboxylic Acid, 5-Amino-, Ethyl Ester
CAS 174775-48-5
Indole-3-Lactic Acid
CAS 1821-52-9
Ethyl 5-Hydroxy-1H-Indole-2-Carboxylate
CAS 24985-85-1
5-Methoxyindoleacetic Acid
CAS 3471-31-6
Rel-(3R,4S)-3-(Acetyloxy)-4-Phenyl-2-Azetidinone
CAS 133066-59-8
