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Benzocaine Hydrochloride
CAS: 23239-88-5 | C9H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23239-88-5
Molecular Formula:
C9H12ClNO2
Molecular Mass:
201.65 g/mol
Names and Synonyms:
Benzocaine Hydrochloride
Benzoic acid, 4-amino-, ethyl ester, hydrochloride (1:1)
Benzoic acid, p-amino-, ethyl ester, hydrochloride
Benzoic acid, 4-amino-, ethyl ester, hydrochloride
Benzocaine hydrochloride
Amben ethyl ester hydrochloride
Ethyl p-aminobenzoate hydrochloride
4-(Ethoxycarbonyl)anilinium chloride
Identifiers:
SMILES:
CCOC(=O)c1ccc(N)cc1.Cl
InChI:
InChI=1S/C9H11NO2.ClH/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6H,2,10H2,1H3;1H
Key Properties
Boiling Point
118-119 °C @ Press: 0.8 Torr
CAS Common Chemistry
Melting Point
291-292 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.65 g/mol | CAS Common Chemistry |
| 201.653 g/mol | RDKit | |
| 201.055656304 g/mol | RDKit | |
| Boiling Point | 118-119 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | Cl.O=C(OCC)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2.ClH/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6H,2,10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JAADDQHUJDUAKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 291-292 °C | CAS Common Chemistry |
| Name | Benzocaine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.8672999999999997 | RDKit |
| Molar Refractivity | 54.05890000000002 | RDKit |
