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CAS No.: | 18144-43-9 |
---|---|
Name: | ISOPROPYL 4-AMINOBENZOATE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C10H13NO2 |
Molecular Weight: | 179.219 |
Synonyms: | 4-Aminobenzoic acid isopropyl ester;Isopropyl 4-Aminobenzoate; |
Density: | 1.099 g/cm3 |
Melting Point: | 84 °C |
Boiling Point: | 315.7 °C at 760 mmHg |
Flash Point: | 168.2 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 52.32000 |
LogP: | 2.41520 |
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The Benzoic acid, 4-amino-,1-methylethyl ester, with the CAS registry number 18144-43-9, is also known as Isopropyl 4-Aminobenzoate and 4-Aminobenzoic acid isopropyl ester. It belongs to the product category of Aromatic Esters. This chemical's molecular formula is C10H13NO2 and molecular weight is 179.22. What's more, both its IUPAC name and systematic name are the same which is called Propan-2-yl 4-aminobenzoate.
Physical properties about this chemical are: (1)ACD/LogP: 2.29; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.5; (6)ACD/BCF (pH 7.4): 32.54; (7)ACD/KOC (pH 5.5): 420.36; (8)ACD/KOC (pH 7.4): 420.92; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 51.48 cm3; (15)Molar Volume: 162.9 cm3; (16)Polarizability: 20.41×10-24 cm3; (17)Surface Tension: 41.9 dyne/cm; (18)Density: 1.099 g/cm3; (19)Flash Point: 168.2 °C; (20)Enthalpy of Vaporization: 55.7 kJ/mol; (21)Boiling Point: 315.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00043 mmHg at 25°C; (23)Melting Point: 84 °C.
Preparation of Benzoic acid, 4-amino-,1-methylethyl ester: this chemical can be prepared by 4-Nitro-benzoic acid isopropyl ester.
This reaction needs reagents Iron powder, Hydrochloric acid and solvent H2O.
Uses of Benzoic acid, 4-amino-,1-methylethyl ester: it is used to produce other chemicals. For example, it is used to produce 2-Amino-benzothiazole-6-carboxylic acid isopropyl ester.
The reaction needs reagent Br2 and solvent Acetic acid. The reaction time is 2 hours. The yield is 70 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)C)c1ccc(N)cc1
(2) InChI: InChI=1/C10H13NO2/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7H,11H2,1-2H3
(3) InChIKey: JWCPZKNBPMSYND-UHFFFAOYAL