Information
Benzocaine hydrochloride Benzocaine hydrochloride (Ethyl 4-aminobenzoate, Ethyl p-aminobenzoate) is a surface anesthetic that acts by preventing transmission of impulses along nerve fibers and at nerve endings.
| ALogP | 1.669 |
|---|---|
| hba_count | 2 |
| HBD Count | 1 |
| Rotatable Bond | 3 |
| Canonical Smiles | CCOC(=O)C1=CC=C(C=C1)N.Cl |
|---|---|
| IUPAC Name | ethyl 4-aminobenzoate;hydrochloride |
| InChIKey | JAADDQHUJDUAKW-UHFFFAOYSA-N |
| INCHI | 1S/C9H11NO2.ClH/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6H,2,10H2,1H3;1H |
| Isomeric SMILES | CCOC(=O)C1=CC=C(C=C1)N.Cl |
| Molecular Weight | 201.65 |
| Reaxy-Rn | 3915150 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3915150&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Carboxylic acid esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
| DMSO(mg / mL) Max Solubility | 40 |
|---|---|
| DMSO(mM) Max Solubility | 198.3635011 |
| Water(mg / mL) Max Solubility | ＜1 |
| Molecular Weight | 201.650 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 201.056 Da |
| Monoisotopic Mass | 201.056 Da |
| Topological Polar Surface Area | 52.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 151.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
| 1. Zukang Chen, Shuguang Cao, Shizi Luo, Lavrenty G. Gutsev, Xiaoli Chen, Victoria V. Ozerova, Nikita A. Emelianov, Nikita A. Slesarenko, Valeria S. Bolshakova, Yupeng Zheng, Zhuoneng Bi, Sergey M. Aldoshin, Pavel A. Troshin, Bala R. Ramachandran, Gennady L. Gutsev, Hsien-Yi Hsu, Qifan Xue, Xueqing Xu. (2024) Enhanced Performance and Stability of Perovskite Solar Cells Through Surface Modification with Benzocaine Hydrochloride. ACS Applied Materials & Interfaces, [PMID:39283191] [10.1021/acsami.4c09850] |
