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| CAS No.: | 41191-92-8 |
|---|---|
| Name: | AKOS BB-3093 |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C10H13NO2 |
| Molecular Weight: | 179.219 |
| Synonyms: | Benzoic acid, 3-amino-4-methyl-, ethyl ester; |
| Density: | 1.104 g/cm3 |
| Melting Point: | 48.6-50.1℃ |
| Boiling Point: | 310.065 °C at 760 mmHg |
| Flash Point: | 163.664 °C |
| PSA: | 52.32000 |
| LogP: | 2.33510 |
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Specification
The 3-Amino-4-methylbenzoic acid ethyl ester, with the CAS registry number 41191-92-8, is also known as Benzoic acid, 3-amino-4-methyl-, ethyl ester. This chemical's molecular formula is C10H13NO2 and molecular weight is 179.2157. What's more, its IUPAC name is Ethyl 3-amino-4-methylbenzoate.
Physical properties about 3-Amino-4-methylbenzoic acid ethyl ester are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 20; (6)ACD/BCF (pH 7.4): 20; (7)ACD/KOC (pH 5.5): 291; (8)ACD/KOC (pH 7.4): 293; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.32 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 51.72 cm3; (15)Molar Volume: 162.388 cm3; (16)Polarizability: 20.503×10-24 cm3; (17)Surface Tension: 42.814 dyne/cm; (18)Density: 1.104 g/cm3; (19)Flash Point: 163.664 °C; (20)Enthalpy of Vaporization: 55.087 kJ/mol; (21)Boiling Point: 310.065 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cc1ccc(cc1N)C(=O)OCC
(2) InChI: InChI=1/C10H13NO2/c1-3-13-10(12)8-5-4-7(2)9(11)6-8/h4-6H,3,11H2,1-2H3
(3) InChIKey: MCNBNDUVWQEKNZ-UHFFFAOYAQ
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