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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 Weight:
165.19199999999998 g/mol
Names and Synonyms:
Benzocaine
Benzoic acid, 4-amino-, ethyl ester
Benzoic acid, p-amino-, ethyl ester
p-Aminobenzoic acid ethyl ester
Anaesthesin
Anesthesin
Anesthesine
Anesthone
Benzocaine
Ethyl p-aminobenzoate
Ethyl 4-aminobenzoate
Keloform
Norcain
Norcaine
Orthesin
Parathesin
p-Ethoxycarboxylic aniline
Amben ethyl ester
Ethyl p-aminophenylcarboxylate
p-Carbethoxyaniline
4-Aminobenzoic acid ethyl ester
4-Carbethoxyaniline
p-(Ethoxycarbonyl)aniline
Ethyl aminobenzoate
4-(Ethoxycarbonyl)aniline
Anestezin
Parathesine
Identhesin
Anaesthan-syngala
Solu H
Ora-jel
Anaesthin
Ethoform
Ethyl p-aminobenzenecarboxylate
(p-(Ethoxycarbonyl)phenylamine
4-(Ethoxycarbonyl)phenylamine
Slim Mint Gum
Diet Ayds
Americaine
Orabase-B
Baby Anbesol
Aethoform
NSC 41531
NSC 4688
Benzoak
Gingicaine
Anbesol
Et-PABA
Identifiers:
SMILES:
CCOC(=O)c1ccc(N)cc1
InChI:
InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 165.19199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 165.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 12 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.32 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4455 | RDKit |
| molecular_mass | 165.19 g/mol | Legacy Database |
| cas-boiling-point | 310 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C1=CC=C(N)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 92 °C None | Legacy Database |
| cas-name | Benzocaine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.81090000000002 | RDKit |
