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4-(Aminomethyl)benzoic acid

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Name

4-(Aminomethyl)benzoic acid

EINECS 200-297-9
CAS No. 56-91-7 Density 1.239 g/cm3
PSA 63.32000 LogP 1.54380
Solubility Slightly soluble in water. Insoluble in ethanol, benzene and chloroform. Melting Point ≥300 °C(lit.)
Formula C8H9NO2 Boiling Point 323.1 °C at 760 mmHg
Molecular Weight 151.165 Flash Point 149.2 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 56-91-7 (4-(Aminomethyl)benzoic acid) Hazard Symbols IrritantXi
Synonyms

p-Toluicacid, a-amino- (6CI,8CI);4-(Aminomethyl)benzoic acid;4-Carboxybenzylamine;Aminomethylbenzoic acid;Benzylamine-4-carboxylic acid;Gumbix;NSC 41629;PAMBA;Styptopur;p-(Aminomethyl)benzoic acid;p-Carboxybenzylamine;a-Amino-p-toluic acid;

Article Data 30

4-(Aminomethyl)benzoic acid Synthetic route

99-94-5

p-Toluic acid

56-91-7

p-aminomethylbenzoic acid

Conditions
ConditionsYield
With ammonium peroxydisulfate; 2,2'-azobis-(2,4-dimethylvaleronitrile); hydrogen bromide In tetrachloromethane at 45℃; for 15h; Solvent; Reagent/catalyst; Temperature;98%
Multi-step reaction with 2 steps
1: N-Bromosuccinimide; dibenzoyl peroxide / tetrachloromethane / 2 h / 80 °C
2: triethylamine; potassium carbonate / tetrachloromethane / 4 h / 25 °C
View Scheme
53148-13-3

4-(hydroxyiminomethyl)benzoic acid methyl ester

56-91-7

p-aminomethylbenzoic acid

Conditions
ConditionsYield
Stage #1: 4-(hydroxyiminomethyl)benzoic acid methyl ester With water; hydrogen; sodium hydroxide; 5%-palladium/activated carbon at 20℃; under 7355.72 Torr; for 3.5h;
Stage #2: With hydrogenchloride In water pH=7;
95.8%
With water; hydrogen; sodium hydroxide; 5%-palladium/activated carbon at 20℃; under 7355.72 Torr; for 3.5h; Conversion of starting material;
6232-88-8

4-bromomethylbenzoic Acid

56-91-7

p-aminomethylbenzoic acid

Conditions
ConditionsYield
With potassium carbonate; triethylamine In tetrachloromethane at 25℃; for 4h; Temperature;95.32%
With ammonium hydroxide
366-84-7

ethyl 4-(aminomethyl)benzoate

56-91-7

p-aminomethylbenzoic acid

Conditions
ConditionsYield
With sulfuric acid at 80℃; for 1h; Temperature;91%
With sulfuric acid at 80℃; for 1h;78.35%
18469-52-8

methyl 4-(aminomethyl)benzoate

56-91-7

p-aminomethylbenzoic acid

Conditions
ConditionsYield
With sulfuric acid at 50℃; for 1.5h;87%
With sodium hydroxide; water
619-65-8

4-cyanobenzoic Acid

56-91-7

p-aminomethylbenzoic acid

Conditions
ConditionsYield
With hydrogen; Raney Nickel In methanol for 16h;84%
With ammonium hydroxide; nickel Hydrogenation;
In ethanol
1129-35-7

4-cyanobenzoic acid methyl ester

A

56-91-7

p-aminomethylbenzoic acid

B

18469-52-8

methyl 4-(aminomethyl)benzoate

C

methyl 4-((4-(aminomethyl)benzamido)methyl)benzoate

Conditions
ConditionsYield
With ammonia; nickelA 21.9%
B 44.3%
C 6.2%
3477-93-8

p-carboxybenzaldehyde oxime

56-91-7

p-aminomethylbenzoic acid

Conditions
ConditionsYield
With palladium on activated charcoal; ethanol Hydrogenation;
303795-50-8

4-[(2-carboxy-benzoylamino)-methyl]-benzoic acid

56-91-7

p-aminomethylbenzoic acid

Conditions
ConditionsYield
With hydrogenchloride at 200℃; im Druckrohr;
100-97-0

hexamethylenetetramine

4-iodomethyl-benzoic acid ethyl ester

4-iodomethyl-benzoic acid ethyl ester

56-91-7

p-aminomethylbenzoic acid

Conditions
ConditionsYield
With hydrogenchloride; chloroform

4-(Aminomethyl)benzoic acid Specification

This chemical is called Benzoic acid, 4-(aminomethyl)-, and its systematic name is 4-(aminomethyl)benzoic acid. With the molecular formula of C8H9NO2, its product categories are Pharmaceutical Raw Materials; Acids and Derivatives; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives. The CAS registry number of this chemical is 56-91-7. Additionally, it's soluble in boiling water, slightly soluble in water, almost insoluble in ethanol, benzene, chloroform. It tastes bitter.

Other characteristics of the Benzoic acid, 4-(aminomethyl)- can be summarised as followings: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.74; (4)ACD/LogD (pH 7.4): -1.74; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 41.63 cm3; (15)Molar Volume: 121.9 cm3; (16)Polarizability: 16.5×10-24cm3; (17)Surface Tension: 57.1 dyne/cm; (18)Density: 1.239 g/cm3; (19)Flash Point: 149.2 °C; (20)Enthalpy of Vaporization: 59.64 kJ/mol; (21)Boiling Point: 323.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00011 mmHg at 25°C.

Uses of this chemical: The Benzoic acid, 4-(aminomethyl)- could react with 2-methyl-isothiourea; sulfate, and obtain the 4-guanidinomethylbenzoic acid. This reaction needs the reagent of aq. NaOH. The yield is 77.7 %.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(O)c1ccc(cc1)CN
2.InChI: InChI=1/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
3.InChIKey: QCTBMLYLENLHLA-UHFFFAOYAN

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