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Actarit
CAS: 18699-02-0 | C10H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18699-02-0
Molecular Formula:
C10H11NO3
Molecular Mass:
193.20 g/mol
Names and Synonyms:
Actarit
Benzeneacetic acid, 4-(acetylamino)-
Acetic acid, (p-acetamidophenyl)-
4-(Acetylamino)benzeneacetic acid
4-(N-Acetylamino)phenylacetic acid
p-Acetamidophenylacetic acid
MS 932
4-(Acetylamino)phenylacetic acid
Actarit
(4-Acetamidophenyl)acetic acid
NSC 170317
2-(4-Acetamidophenyl)acetic acid
Identifiers:
SMILES:
CC(O)=Nc1ccc(CC(=O)O)cc1
InChI:
InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
Key Properties
Melting Point
173 °C
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 | 193.20 g/mol | CAS Common Chemistry |
| 193.202 g/mol | RDKit | |
| 193.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(C=C1)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MROJXXOCABQVEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | Actarit | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.9216 | RDKit |
| Molar Refractivity | 53.17960000000002 | RDKit |
