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| CAS No.: | 94-09-7 |
|---|---|
| Name: | Benzocaine |
| Article Data: | 294 |
| Cas Database | |
| Molecular Structure: | |
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|
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| Formula: | C9H11NO2 |
| Molecular Weight: | 165.192 |
| Synonyms: | Benzocaine (USP);Benzoicacid, p-amino-, ethyl ester (8CI);(p-(Ethoxycarbonyl)phenylamine;4-(Ethoxycarbonyl)aniline;4-(Ethoxycarbonyl)phenylamine;4-Aminobenzoic acidethyl ester;4-Carbethoxyaniline;Aethoform;Amben ethyl ester;Anaesthan-syngala;Anaesthin;Anesthesine;Benzoak;Benzocaine;Diet Ayds;Ethoform;Ethyl 4-aminobenzoate;Ethyl aminobenzoate;Ethyl p-aminobenzenecarboxylate;Ethyl p-aminophenylcarboxylate;Gingicaine;Identhesin;Keloform;NSC 41531;NSC 4688;Norcain;Norcaine;Ora-jel;Orabase-B;Orthesin;Parathesin;Parathesine;Slim Mint Gum;Solu H;p-(Ethoxycarbonyl)aniline;p-Aminobenzoic acid ethyl ester;p-Carbethoxyaniline;p-Ethoxycarboxylicaniline; |
| EINECS: | 202-303-5 |
| Density: | 1.13 g/cm>3 |
| Melting Point: | 88-90 °C |
| Boiling Point: | 310.7 °C at 760 mmHg |
| Flash Point: | 164.2 °C |
| Solubility: | Soluble in ethanol, chloroform, ethyl ether and dilute acids. Sparingly soluble in water |
| Appearance: | white odourless crystals |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 43-36/37/38 |
| Safety: | 22-24/25-37/39-26-24 |
| PSA: | 52.32000 |
| LogP: | 2.02670 |
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| Conditions | Yield |
|---|---|
| With hydrogen; AV-17-8; palladium In ethanol at 45℃; under 750.06 Torr; | 100% |
| With triphenylphosphine; palladium on activated charcoal In ethanol at 40℃; atmospheric pressure; | 100% |
| With hydrazine hydrate In ethanol; water at 80℃; for 1h; chemoselective reaction; | 100% |
- 38556-93-3
4-azido-benzoic acid ethyl ester
- 94-09-7
p-aminoethylbenzoate
| Conditions | Yield |
|---|---|
| With hydrogen In methanol at 20℃; under 760.051 Torr; for 6h; Reagent/catalyst; chemoselective reaction; | 100% |
| With hydrogen In methanol at 20℃; for 18h; chemoselective reaction; | 100% |
| With hydrogen In methanol at 20℃; under 760.051 Torr; for 9h; | 97% |
| Conditions | Yield |
|---|---|
| With BF3 ethanol complex In ethanol | 100% |
| Conditions | Yield |
|---|---|
| With copper (II)-fluoride; trimethylsilylazide; ethanolamine In N,N-dimethyl acetamide at 95℃; for 24h; Inert atmosphere; | 99% |
| Stage #1: Ethyl 4-bromobenzoate With bis(bis(trimethylsilyl)amido)zinc(II); tri-tert-butyl phosphine; lithium chloride; bis(dibenzylideneacetone)-palladium(0) In tetrahydrofuran at 70℃; for 3h; Stage #2: With hydrogenchloride In tetrahydrofuran; diethyl ether | 93% |
| With copper(I) oxide; sodium azide; L-proline In dimethyl sulfoxide at 100℃; for 2h; Inert atmosphere; | 93% |
- 51934-41-9
4-iodobenzoic acid ethyl ester
| Conditions | Yield |
|---|---|
| Stage #1: 4-iodobenzoic acid ethyl ester With potassium phosphate; 2,2,2-trifluoroacetamide; N,N`-dimethylethylenediamine; copper(l) iodide In N,N-dimethyl-formamide at 45℃; Stage #2: With methanol In N,N-dimethyl-formamide at 45℃; Further stages.; | 99% |
| With copper(l) iodide; potassium carbonate; ammonium chloride; L-proline In water; dimethyl sulfoxide at 25℃; for 12h; Inert atmosphere; | 97% |
| With trimethylsilylazide; copper; ethanolamine In N,N-dimethyl acetamide at 95℃; for 24h; Inert atmosphere; | 92% |
- 94-09-7
p-aminoethylbenzoate
| Conditions | Yield |
|---|---|
| Stage #1: ethyl 4-oxocyclohexane-1-carboxylate With hydroxylamine hydrochloride; potassium carbonate In N,N-dimethyl acetamide at 20℃; for 0.5h; Schlenk technique; Inert atmosphere; Stage #2: at 130℃; for 1h; Inert atmosphere; | 99% |
| With styrene; ammonium hydroxide In 1-methyl-pyrrolidin-2-one at 130℃; for 40h; Sealed tube; Inert atmosphere; | 73% |
| Conditions | Yield |
|---|---|
| at 120℃; for 4h; | 99% |
| Conditions | Yield |
|---|---|
| Stage #1: ethanol; 4-nitro-benzoic acid With sulfuric acid at 80℃; for 6h; Stage #2: With 5%-palladium/activated carbon; hydrogen In water at 95℃; under 5250.53 Torr; for 2h; Temperature; Pressure; Inert atmosphere; | 98.6% |
| for 7h; Reflux; | 95.5% |
| Stage #1: ethanol; 4-nitro-benzoic acid With sulfuric acid at 80℃; for 6h; Large scale; Stage #2: With 5%-palladium/activated carbon; hydrogen at 80℃; under 4500.45 Torr; Large scale; |
| Conditions | Yield |
|---|---|
| With sulfuric acid for 5h; Reflux; | 96% |
| With sulfuric acid | 95% |
| With sulfuric acid for 5h; Reflux; | 94% |
| Conditions | Yield |
|---|---|
| With ethene; 5%-palladium/activated carbon; ammonium acetate; potassium carbonate In acetonitrile at 90℃; under 760.051 Torr; for 3h; Reagent/catalyst; Schlenk technique; | 95% |
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History
Benzocaine was first synthesised by a German chemical firm named Ritsert, in the town of Eberbach.
Specification
Benzocaine is the ethyl ester of p-aminobenzoic acid (PABA). It can be prepared from PABA and ethanol by Fischer esterification or via the reduction of ethyl p-nitrobenzoate. Benzocaine is sparingly soluble in water; it is more soluble in dilute acids and very soluble in ethanol, chloroform and ethyl ether. With the CAS NO.94-09-7, it is a local anesthetic commonly used as a topical pain reliever or in cough drops.
Physical properties about Benzocaine are: (1)ACD/LogP: 1.945; (2)ACD/LogD (pH 5.5): 1.95; (3)ACD/LogD (pH 7.4): 1.95; (4)ACD/BCF (pH 5.5): 17.70; (5)ACD/BCF (pH 7.4): 17.72; (6)ACD/KOC (pH 5.5): 272.13; (7)ACD/KOC (pH 7.4): 272.41; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.554; (12)Molar Refractivity: 46.895 cm3; (13)Molar Volume: 146.113 cm3; (14)Polarizability: 18.591 10-24cm3; (15)Surface Tension: 44.6710014343262 dyne/cm; (16)Density: 1.131 g/cm3; (17)Flash Point: 164.199 °C; (18)Enthalpy of Vaporization: 55.159 kJ/mol; (19)Boiling Point: 310.731 °C at 760 mmHg; (20)Vapour Pressure: 0.00100000004749745 mmHg at 25°C
Preparation of Benzocaine: Preparation Products :4-Fluorobenzoic acid-->Benzonatate-->Ethyl 4-(butylamino)benzoate
Raw materials: 4-Aminobenzoic acid-->4-Aminophthalic acid-->Ethyl p-nitrobenzoate
Benzocaine is the ethyl ester of p-aminobenzoic acid (PABA), it can be prepared from PABA and ethanol by Fischer esterification or via the reduction of ethyl p-nitrobenzoate.
Uses of Benzocaine:
1. Benzocaine is a local anesthetic commonly used as a topical pain reliever. It is the active ingredient in many over-the-counter anesthetic ointments (e.g. products for oral ulcers of Anbesol by Wyeth, Kank+a by Blistex, Orabase B and Orajel by Del Pharmaceuticals, and Ultracare by Ultradent). It is also combined with antipyrine to form A/B Otic Drops, (Brand name Auralgan) to relieve earpain and remove cerumen.
2. Benzocaine is used as a key ingredient in numerous pharmecuticals:Phenazone, an anti-inflammatory;Some glycerol-based ear medications for use in removing excess wax as well as relieving ear conditions such as Otitis Media and swimmers ear; Some previous diet products such as Ayds; Some condoms designed to prevent premature ejaculation. Benzocaine acts to desensitize the penis, and theoretically allows an erection to be maintained
When you are using this chemical, please be cautious about it as the following:
1. Do not breathe dust;
2. Avoid contact with skin and eyes;
3. Wear suitable gloves and eye/face protection;
4. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
5. Avoid contact with skin;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3;
(2)InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N;
(3)Smilesc1cc(C(OCC)=O)ccc1N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 56mg/kg (56mg/kg) | Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972. | |
| infant | TDLo | rectal | 12mg/kg (12mg/kg) | BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN | New England Journal of Medicine. Vol. 263, Pg. 454, 1960. |
| mouse | LD50 | intraperitoneal | 216mg/kg (216mg/kg) | Journal of Medicinal Chemistry. Vol. 17, Pg. 900, 1974. | |
| mouse | LD50 | oral | 2500mg/kg (2500mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: CYANOSIS LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Toksikologicheskii Vestnik. Vol. (2), Pg. 34, 1996. |
| rabbit | LDLo | oral | 1150mg/kg (1150mg/kg) | Drugs in Japan Vol. 6, Pg. 33, 1982. | |
| rat | LD50 | oral | 3042mg/kg (3042mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Toksikologicheskii Vestnik. Vol. (2), Pg. 34, 1996. |
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