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Molecule
Benzocaine
CAS: 94-09-7 · C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-09-7
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
94-09-7
SMILES
CCOC(=O)c1ccc(N)cc1
InChI Key
BLFLLBZGZJTVJG-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
Names and Synonyms
- Benzocaine Synonym
- Benzoic acid, 4-amino-, ethyl ester Synonym
- Benzoic acid, p-amino-, ethyl ester Synonym
- p-Aminobenzoic acid ethyl ester Synonym
- Anaesthesin Synonym
- Anesthesin Synonym
- Anesthesine Synonym
- Anesthone Synonym
- Benzocaine Synonym
- Ethyl p-aminobenzoate Synonym
- Ethyl 4-aminobenzoate Synonym
- Keloform Synonym
- Norcain Synonym
- Norcaine Synonym
- Orthesin Synonym
- Parathesin Synonym
- p-Ethoxycarboxylic aniline Synonym
- Amben ethyl ester Synonym
- Ethyl p-aminophenylcarboxylate Synonym
- p-Carbethoxyaniline Synonym
- 4-Aminobenzoic acid ethyl ester Synonym
- 4-Carbethoxyaniline Synonym
- p-(Ethoxycarbonyl)aniline Synonym
- Ethyl aminobenzoate Synonym
- 4-(Ethoxycarbonyl)aniline Synonym
- Anestezin Synonym
- Parathesine Synonym
- Identhesin Synonym
- Anaesthan-syngala Synonym
- Solu H Synonym
- Ora-jel Synonym
- Anaesthin Synonym
- Ethoform Synonym
- Ethyl p-aminobenzenecarboxylate Synonym
- (p-(Ethoxycarbonyl)phenylamine Synonym
- 4-(Ethoxycarbonyl)phenylamine Synonym
- Slim Mint Gum Synonym
- Diet Ayds Synonym
- Americaine Synonym
- Orabase-B Synonym
- Baby Anbesol Synonym
- Aethoform Synonym
- NSC 41531 Synonym
- NSC 4688 Synonym
- Benzoak Synonym
- Gingicaine Synonym
- Anbesol Synonym
- Et-PABA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| Boiling Point | 310 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | Benzocaine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.4455 | RDKit |
| Molar Refractivity | 46.81090000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
