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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
Names and Synonyms:
3-Cyano-4-(1-Methylethoxy)Benzoic Acid
Benzoic acid, 3-cyano-4-(1-methylethoxy)-
3-Cyano-4-(1-methylethoxy)benzoic acid
3-Cyano-4-isopropyloxybenzoic acid
3-Cyano-4-isopropoxybenzoic acid
3-Cyano-4-[(1-methylethyl)oxy]benzoic acid
3-Cyano-4-(propan-2-yloxy)benzoic acid
Identifiers:
SMILES:
CC(C)Oc1ccc(C(=O)O)cc1C#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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.213 g/mol | RDKit | |
| 205.073893212 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 |
| Molar Refractivity | 53.88030000000002 | RDKit |
