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Molecule
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
Identifiers
CAS Registry Number
18699-02-0
SMILES
CC(O)=Nc1ccc(CC(=O)O)cc1
InChI Key
MROJXXOCABQVEF-UHFFFAOYSA-N
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)
Names and Synonyms
- Actarit Common Name
- Benzeneacetic acid, 4-(acetylamino)- Synonym
- Acetic acid, (p-acetamidophenyl)- Synonym
- 4-(Acetylamino)benzeneacetic acid Synonym
- 4-(N-Acetylamino)phenylacetic acid Synonym
- p-Acetamidophenylacetic acid Synonym
- MS 932 Synonym
- 4-(Acetylamino)phenylacetic acid Synonym
- Actarit Synonym
- (4-Acetamidophenyl)acetic acid Synonym
- NSC 170317 Synonym
- 2-(4-Acetamidophenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.20 g/mol | CAS Common Chemistry |
| 193.202 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 193.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 193.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO3.
