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Cas Database |
| Name |
4-(Butylamino)-benzoic acid,methyl ester |
EINECS | N/A |
| CAS No. | 71839-12-8 | Density | 1.055 g/cm3 |
| PSA | 38.33000 | LogP | 2.75820 |
| Solubility | N/A | Melting Point |
104℃ |
| Formula | C12H17NO2 | Boiling Point | 323.3 °C at 760 mmHg |
| Molecular Weight | 207.272 | Flash Point | 149.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Methyl 4-(butylamino)benzoate; |
Article Data | 14 |
4-(Butylamino)-benzoic acid,methyl ester Synthetic route
- 15676-66-1
tri-n-butylindium
A
- 4482-01-3
o-benzenedisulfonimide
B
- 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20 - 25℃; | A n/a B 92% |
| Conditions | Yield |
|---|---|
| With di-tert-butyl{2′-isopropoxy-[1,1′-binaphthalen]-2-yl}phosphane; caesium carbonate; palladium diacetate In 1,2-dimethoxyethane at 110℃; for 16h; | 91% |
| With 1,4-diaza-bicyclo[2.2.2]octane; nickel(II) bromide dimethoxyethane; tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate In dimethyl sulfoxide at 80℃; for 1h; Flow reactor; Sealed tube; Schlenk technique; Inert atmosphere; Irradiation; | 65% |
| Conditions | Yield |
|---|---|
| Stage #1: methyl 4-iodobenzoate With copper(l) iodide; L-proline In dimethyl sulfoxide at 20℃; for 0.0833333h; Ullmann-Goldberg Substitution; Inert atmosphere; Stage #2: N-butylamine In dimethyl sulfoxide at 20℃; for 17h; Ullmann-Goldberg Substitution; Inert atmosphere; | 91% |
- 356100-70-4
methyl 4-butyramidobenzoate
- 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline
| Conditions | Yield |
|---|---|
| With borane-ammonia complex; boron trifluoride diethyl etherate; tris(pentafluorophenyl)borate In 1,2-dichloro-ethane at 60℃; for 16h; | 84% |
- 109-72-8, 29786-93-4
n-butyllithium
- 581798-27-8
C12H16N2O2S
- 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline
| Conditions | Yield |
|---|---|
| In diethyl ether; hexane at -78 - 25℃; for 0.833333h; | 67% |
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal In tetrahydrofuran at 170℃; for 1.5h; Microwave irradiation; | 34% |
| Stage #1: N-butylamine; 4-methoxycarbonyl aniline In ethanol for 2h; Reflux; Stage #2: With sodium tetrahydroborate In methanol at 0 - 20℃; for 2h; | 30% |
- 67-56-1
methanol
- 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline
| Conditions | Yield |
|---|---|
| With diethyl ether |
- 123-72-8
butyraldehyde
- 619-45-4
4-methoxycarbonyl aniline
- 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline
| Conditions | Yield |
|---|---|
| With acetic acid; zinc; benzene |
| Conditions | Yield |
|---|---|
| With sulfuric acid Heating; |
- 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: NaOMe / methanol 1.2: 80 percent / methanol / 0.5 h / 20 - 25 °C 2.1: 67 percent / diethyl ether; hexane / 0.83 h / -78 - 25 °C View Scheme |
4-(Butylamino)-benzoic acid,methyl ester Specification
The CAS registry number of Benzoic acid, 4-(butylamino)-, methyl ester is 71839-12-8. The systematic name is methyl 4-(butylamino)benzoate. In addition, the molecular formula is C12H17NO2 and the molecular weight is 207.13. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about Benzoic acid, 4-(butylamino)-, methyl ester are: (1)ACD/LogP: 3.76; (2)ACD/LogD (pH 5.5): 3.76; (3)ACD/LogD (pH 7.4): 3.76; (4)ACD/BCF (pH 5.5): 425.22; (5)ACD/BCF (pH 7.4): 425.76; (6)ACD/KOC (pH 5.5): 2648.57; (7)ACD/KOC (pH 7.4): 2651.89; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 38.33 Å2; (12)Index of Refraction: 1.539; (13)Molar Refractivity: 61.53 cm3; (14)Molar Volume: 196.3 cm3; (15)Polarizability: 24.39 ×10-24cm3; (16)Surface Tension: 38.9 dyne/cm; (17)Density: 1.055 g/cm3; (18)Flash Point: 149.3 °C; (19)Enthalpy of Vaporization: 56.52 kJ/mol; (20)Boiling Point: 323.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000264 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCCCNc1ccc(cc1)C(=O)OC
(2)Std. InChI: InChI=1S/C12H17NO2/c1-3-4-9-13-11-7-5-10(6-8-11)12(14)15-2/h5-8,13H,3-4,9H2,1-2H3
(3)Std. InChIKey: IHRPJNDVWBJCEH-UHFFFAOYSA-N
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