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| CAS No.: | 23239-88-5 |
|---|---|
| Name: | Benzocaine hydrochloride |
| Article Data: | 5 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C9H11NO2.HCl |
| Molecular Weight: | 201.653 |
| Synonyms: | Benzoicacid, 4-amino-, ethyl ester, hydrochloride (9CI);Benzoic acid, p-amino-, ethylester, hydrochloride (8CI);4-(Ethoxycarbonyl)anilinium chloride;Amben ethylester hydrochloride;Ethyl p-aminobenzoatehydrochloride;Benzocaine hydrochloride; |
| EINECS: | 205-634-3 |
| Density: | 1.286g/cm3 |
| Melting Point: | 208oC |
| Boiling Point: | 310.7 °C at 760 mmHg |
| Flash Point: | 164.2 °C |
| Appearance: | hite crystalline powder |
| PSA: | 52.32000 |
| LogP: | 2.82870 |
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Specification
The Benzocaine hydrochloride, with the CAS registry number 23239-88-5, is also known as Benzoic acid, 4-amino-,ethyl ester, hydrochloride (1:1). This chemical's molecular formula is C9H11NO2·ClH and molecular weight is 201.65. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 4-aminobenzoate hydrochloride.
Physical properties about Benzocaine hydrochloride are: (1)ACD/LogP: 1.945; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 17.70; (6)ACD/BCF (pH 7.4): 17.72; (7)ACD/KOC (pH 5.5): 272.13; (8)ACD/KOC (pH 7.4): 272.41; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Flash Point: 164.2 °C; (14)Enthalpy of Vaporization: 55.16 kJ/mol; (15)Boiling Point: 310.7 °C at 760 mmHg; (16)Vapour Pressure: 0.000589 mmHg at 25 °C.
Preparation of Benzocaine hydrochloride: this chemical can be prepared by 4-amino-benzoic acid with ethanol. The reaction occurs with reagent SOCl2 and other condition of heating for 6 hours. The yield is 85 %.
Uses of Benzocaine hydrochloride: it is used to produce other chemicals. For example, it can react with oxazolidin-2-one to get 4-(2-amino-ethylamino)-benzoic acid ethyl ester. This reaction needs various solvents at temperature of 160-170 °C. The yield is 61 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1ccc(N)cc1.Cl
(2) InChI: InChI=1S/C9H11NO2.ClH/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6H,2,10H2,1H3;1H
(3) InChIKey: JAADDQHUJDUAKW-UHFFFAOYSA-N
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