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Molecule
Risocaine
CAS: 94-12-2 · C10H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-12-2
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
94-12-2
SMILES
CCCOC(=O)c1ccc(N)cc1
InChI Key
NBFQYHKHPBMJJV-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3
Names and Synonyms
- Risocaine Synonym
- Benzoic acid, 4-amino-, propyl ester Synonym
- Benzoic acid, p-amino-, propyl ester Synonym
- Propesin Synonym
- p-Aminobenzoic acid, propyl ester Synonym
- Keloform P Synonym
- Propaesin Synonym
- Propesine Synonym
- Propyl p-aminobenzoate Synonym
- Risocaine Synonym
- 4-(Propoxycarbonyl)aniline Synonym
- Propazyl Synonym
- Propylcain Synonym
- Raythesin Synonym
- n-Propyl p-aminobenzoate Synonym
- Propyl 4-aminobenzoate Synonym
- NSC 23516 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21899999999997 g/mol | RDKit | |
| 179.219 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Risocaine | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NBFQYHKHPBMJJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | Risocaine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.8356 | RDKit |
| Molar Refractivity | 51.42790000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
| Boiling Point | 206-208 °C @ 2 Torr | CAS Common Chemistry |
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 = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
