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| CAS No.: | 56-91-7 |
|---|---|
| Name: | 4-(Aminomethyl)benzoic acid |
| Molecular Structure: | |
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| Formula: | C8H9NO2 |
| Molecular Weight: | 151.165 |
| 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; |
| EINECS: | 200-297-9 |
| Density: | 1.239 g/cm3 |
| Melting Point: | ≥300 °C(lit.) |
| Boiling Point: | 323.1 °C at 760 mmHg |
| Flash Point: | 149.2 °C |
| Solubility: | Slightly soluble in water. Insoluble in ethanol, benzene and chloroform. |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 63.32000 |
| LogP: | 1.54380 |
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| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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; |
| Conditions | Yield |
|---|---|
| With potassium carbonate; triethylamine In tetrachloromethane at 25℃; for 4h; Temperature; | 95.32% |
| With ammonium hydroxide |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With sulfuric acid at 50℃; for 1.5h; | 87% |
| With sodium hydroxide; water |
| Conditions | Yield |
|---|---|
| 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
| Conditions | Yield |
|---|---|
| With ammonia; nickel | A 21.9% B 44.3% C 6.2% |
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; ethanol Hydrogenation; |
- 303795-50-8
4-[(2-carboxy-benzoylamino)-methyl]-benzoic acid
- 56-91-7
p-aminomethylbenzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 200℃; im Druckrohr; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; chloroform |
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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 %.
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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