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CAS No.: | 23442-22-0 |
---|---|
Name: | 3-butoxy-4-aminobenzoic acid |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C11H15NO3 |
Molecular Weight: | 209.245 |
Synonyms: | 3-Butoxy-4-aminobenzoicacid; |
Density: | 1.177 g/cm3 |
Melting Point: | 123-125 °C |
Boiling Point: | 383.501 °C at 760 mmHg |
Flash Point: | 185.735 °C |
PSA: | 72.55000 |
LogP: | 2.72710 |
benoxinate
3-butoxy-4-aminobenzoic acid
Conditions | Yield |
---|---|
With hydrogenchloride In water at 110℃; for 2h; |
3-butoxy-4-aminobenzoic acid
4-Amino-3-butoxy-benzoyl chloride
Conditions | Yield |
---|---|
With thionyl chloride at 50℃; for 0.5h; |
Conditions | Yield |
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for 1h; Ambient temperature; |
3-butoxy-4-aminobenzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: thionyl chloride / 0.5 h / 50 °C 2: 10percent NaOH / H2O / 1 h / 0 °C View Scheme |
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The Benzoic acid,4-amino-3-butoxy-, with the CAS registry number 23442-22-0, is also known as 3-Butoxy-4-aminobenzoic acid. This chemical's molecular formula is C11H15NO3 and molecular weight is 209.24. What's more, both its IUPAC name and systematic name are the same which is called 4-Amino-3-butoxybenzoic acid.
Physical properties about Benzoic acid,4-amino-3-butoxy- are: (1)ACD/LogP: 2.793; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 0.24; (5)ACD/BCF (pH 5.5): 10.98; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 110.71; (8)ACD/KOC (pH 7.4): 2.22; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 72.55 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 57.996 cm3; (15)Molar Volume: 177.766 cm3; (16)Polarizability: 22.991×10-24cm3; (17)Surface Tension: 49.391 dyne/cm; (18)Density: 1.177 g/cm3; (19)Flash Point: 185.735 °C; (20)Enthalpy of Vaporization: 66.669 kJ/mol; (21)Boiling Point: 383.501 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cc(OCCCC)c(cc1)N
(2) InChI: InChI=1S/C11H15NO3/c1-2-3-6-15-10-7-8(11(13)14)4-5-9(10)12/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)
(3) InChIKey: HXPQKILUHVHNEE-UHFFFAOYSA-N