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Molecule
Benzocaine Hydrochloride
CAS: 23239-88-5 · C9H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23239-88-5
- Molecular Formula
- C9H12ClNO2
- Molecular Mass
- 201.65 g/mol
Identifiers
CAS Registry Number
23239-88-5
SMILES
CCOC(=O)c1ccc(N)cc1.Cl
InChI Key
JAADDQHUJDUAKW-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2.ClH/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6H,2,10H2,1H3;1H
Names and Synonyms
- Benzocaine Hydrochloride Common Name
- Benzoic acid, 4-amino-, ethyl ester, hydrochloride (1:1) Synonym
- Benzoic acid, p-amino-, ethyl ester, hydrochloride Synonym
- Benzoic acid, 4-amino-, ethyl ester, hydrochloride Synonym
- Benzocaine hydrochloride Synonym
- Amben ethyl ester hydrochloride Synonym
- Ethyl p-aminobenzoate hydrochloride Synonym
- 4-(Ethoxycarbonyl)anilinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.65 g/mol | CAS Common Chemistry |
| 201.653 g/mol | RDKit | |
| 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 |
| 1.8673 | RDKit | |
| 2.01 | chempirical lib | |
| Molar Refractivity | 54.05890000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 201.055656304 g/mol | RDKit |
| Boiling Point | 118-119 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 201.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12ClNO2.
