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Molecule
Benzanilide
CAS: 93-98-1 · C13H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-98-1
- Molecular Formula
- C13H11NO
- Molecular Mass
- 197.24 g/mol
Identifiers
CAS Registry Number
93-98-1
SMILES
OC(=Nc1ccccc1)c1ccccc1
InChI Key
ZVSKZLHKADLHSD-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)
Names and Synonyms
- Benzanilide Synonym
- Benzamide, N-phenyl- Synonym
- Benzanilide Synonym
- N-Phenylbenzamide Synonym
- Benzoic acid anilide Synonym
- N-Benzoylaniline Synonym
- N-Phenylbenzenecarboxamide Synonym
- NSC 3131 Synonym
- N-Phenylethylbenzamide Synonym
- PMSA 953 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.24 g/mol | CAS Common Chemistry |
| 197.237 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzanilide | CAS Common Chemistry |
| Boiling Point | 117-119 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=ZVSKZLHKADLHSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | Benzanilide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.3229000000000015 | RDKit |
| 3.3229 | RDKit | |
| Molar Refractivity | 61.70980000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 197.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11NO.
