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Molecule
N-(4-Methylphenyl)Formamide
CAS: 3085-54-9 · C8H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3085-54-9
- Molecular Formula
- C8H9NO
- Molecular Mass
- 135.17 g/mol
Identifiers
CAS Registry Number
3085-54-9
SMILES
Cc1ccc(N=CO)cc1
InChI Key
GRVKDWHXLFEVBP-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)9-6-10/h2-6H,1H3,(H,9,10)
Names and Synonyms
- N-(4-Methylphenyl)Formamide Synonym
- Formamide, N-(4-methylphenyl)- Synonym
- p-Formotoluidide Synonym
- N-(4-Methylphenyl)formamide Synonym
- N-(p-Methylphenyl)formamide Synonym
- 4′-Methylformanilide Synonym
- p-Methylformanilide Synonym
- N-Formyl-p-toluidine Synonym
- N-p-Tolylformamide Synonym
- NSC 68098 Synonym
- N-Formyl-4-methylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.17 g/mol | CAS Common Chemistry |
| 135.166 g/mol | RDKit | |
| Canonical SMILES | O=CNC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)9-6-10/h2-6H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GRVKDWHXLFEVBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | N-(4-Methylphenyl)formamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.21282 | RDKit |
| 2.2128 | RDKit | |
| Molar Refractivity | 41.95980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 135.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
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MW = 135.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO.
