CAS No.94-09-7,Benzocaine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	94-09-7
Name:	Benzocaine
Article Data:	294

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

Synthetic route

: 99-77-4
ethyl 4-nitrobenzoate

: 94-09-7
p-aminoethylbenzoate

Conditions

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

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%

: 5338-44-3
ethyl p-acetamidobenzoate

: 94-09-7
p-aminoethylbenzoate

Conditions

Conditions	Yield
With BF3 ethanol complex In ethanol	100%

: 5798-75-4
Ethyl 4-bromobenzoate

: 94-09-7
p-aminoethylbenzoate

Conditions

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

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

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%

: 109-63-7
boron trifluoride diethyl etherate

: 150-13-0
4-amino-benzoic acid

: 94-09-7
p-aminoethylbenzoate

Conditions

Conditions	Yield
at 120℃; for 4h;	99%

: 64-17-5
ethanol

: 62-23-7
4-nitro-benzoic acid

: 94-09-7
p-aminoethylbenzoate

Conditions

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;

: 64-17-5
ethanol

: 150-13-0
4-amino-benzoic acid

: 94-09-7
p-aminoethylbenzoate

Conditions

Conditions	Yield
With sulfuric acid for 5h; Reflux;	96%
With sulfuric acid	95%
With sulfuric acid for 5h; Reflux;	94%

: 3289-28-9
ethyl cyclohexanecarboxylate

: 94-09-7
p-aminoethylbenzoate

Conditions

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%

Raw Materials

93-89-0

62-23-7

150-13-0

122-04-3

536-74-3

Downstream Products

99-77-4

150-13-0

130872-52-5

59-46-1

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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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