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2-(1H-Pyrrol-1-Yl)Benzoic Acid
CAS: 10333-68-3 | C11H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10333-68-3
Molecular Formula:
C11H9NO2
Molecular Mass:
187.20 g/mol
Names and Synonyms:
2-(1H-Pyrrol-1-Yl)Benzoic Acid
Benzoic acid, 2-(1H-pyrrol-1-yl)-
Benzoic acid, o-pyrrol-1-yl-
2-(1H-Pyrrol-1-yl)benzoic acid
2-(1-Pyrrolyl)benzoic acid
1-(2-Carboxyphenyl)pyrrole
Identifiers:
SMILES:
O=C(O)c1ccccc1-n1cccc1
InChI:
InChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)
Key Properties
Melting Point
103 °C @ Solvent: Cyclohexane
CAS Common Chemistry
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 | 187.20 g/mol | CAS Common Chemistry |
| 187.19799999999998 g/mol | RDKit | |
| 187.063328528 g/mol | RDKit | |
| 187.198 g/mol | RDKit | |
| 188.206 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1N2C=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GNWTWXOZRSBCOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 2-(1H-Pyrrol-1-yl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.23 Ų | RDKit |
| 49.3 Ų | chempirical lib | |
| LogP | 2.1755000000000004 | RDKit |
| 2.1755 | RDKit | |
| 1.2 | chempirical lib | |
| Molar Refractivity | 52.728300000000026 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| 0.09 | chempirical lib |
Related Molecules
Other compounds with formula C11H9NO2
