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CAS No.: | 41608-64-4 |
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Name: | Methyl 4-amino-3-methoxybenzoate |
Article Data: | 40 |
Molecular Structure: | |
Formula: | C9H11NO3 |
Molecular Weight: | 181.191 |
Synonyms: | 4-Amino-3-methoxybenzoicacid methyl ester;benzoic acid, 4-amino-3-methoxy-, methyl ester;Methyl 4-amino-3-methoxybenzoate;Methyl-4-amino-3-methoxybenzolcarboxylat; |
EINECS: | 255-456-5 |
Density: | 1.179 g/cm3 |
Melting Point: | 128-131 °C |
Boiling Point: | 332 °C at 760 mmHg |
Flash Point: | 175.4 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22 |
PSA: | 61.55000 |
LogP: | 1.64520 |
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The Benzoic acid,4-amino-3-methoxy-, methyl ester, with the CAS registry number 41608-64-4 and EINECS registry number 255-456-5, has the systematic name of methyl 4-amino-3-methoxybenzoate. And the molecular formula of this chemical is C9H11NO3. It is a kind of irritant chemical, and belongs to the product categories of Benzene derivatives and Aromatic Esters.
The physical properties of Benzoic acid,4-amino-3-methoxy-, methyl ester are as following: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 8.73; (6)ACD/BCF (pH 7.4): 8.74; (7)ACD/KOC (pH 5.5): 164.12; (8)ACD/KOC (pH 7.4): 164.25; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 38.77 ?2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 48.94 cm3; (15)Molar Volume: 153.6 cm3; (16)Polarizability: 19.4 10-24cm3; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.179 g/cm3; (19)Flash Point: 175.4 °C; (20)Enthalpy of Vaporization: 57.47 kJ/mol; (21)Boiling Point: 332 °C at 760 mmHg; (22)Vapour Pressure: 0.00015 mmHg at 25°C.
Preparation of Benzoic acid,4-amino-3-methoxy-, methyl ester: This chemical can be prepared by 3-methoxy-4-nitro-benzoic acid methyl ester. The reaction will need reagent H2, catalyst 10percent Pd/C, and the solvent ethanol. And the yield is about 98%.
Uses of Benzoic acid,4-amino-3-methoxy-, methyl ester: It can be used to produce methyl 4-amino-3-methoxybenzoate. This reaction will need reagents bis(pyridine)iodonium(I) tetrafluoroborate and CF3SO3H, and the solvent CH2Cl2. The reaction time is 16 hours with temperature of 20°C, and the yield is about 99%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(OC)c(N)cc1
(2)InChI: InChI=1/C9H11NO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,10H2,1-2H3
(3)InChIKey: DJLFOMMCQBAMAA-UHFFFAOYAK