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Molecule
4-Acetamidobenzaldehyde
CAS: 122-85-0 · C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-85-0
- Molecular Formula
- C9H9NO2
- Molecular Mass
- 163.18 g/mol
Identifiers
CAS Registry Number
122-85-0
SMILES
CC(O)=Nc1ccc(C=O)cc1
InChI Key
SKLUWKYNZNXSLX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12)
Names and Synonyms
- 4-Acetamidobenzaldehyde Synonym
- Acetamide, N-(4-formylphenyl)- Synonym
- Acetanilide, 4′-formyl- Synonym
- N-(4-Formylphenyl)acetamide Synonym
- p-Acetamidobenzaldehyde Synonym
- 4-Acetamidobenzaldehyde Synonym
- 4′-Formylacetanilide Synonym
- p-Formylacetanilide Synonym
- Micotiazone Synonym
- p-(Acetylamino)benzaldehyde Synonym
- 4-(Acetylamino)benzaldehyde Synonym
- NSC 1701 Synonym
- NSC 1774 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.176 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SKLUWKYNZNXSLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | 4-Acetamidobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| 49.66 Ų | RDKit | |
| LogP | 2.107 | RDKit |
| Molar Refractivity | 47.22730000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 163.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
