CAS No.71839-12-8,4-(Butylamino)-benzoic acid, methyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	71839-12-8
Name:	4-(Butylamino)-benzoic acid, methyl ester
Article Data:	14

Formula:	C₁₂H₁₇NO₂
Molecular Weight:	207.272
Synonyms:	Methyl 4-(butylamino)benzoate;
Density:	1.055 g/cm³
Melting Point:	104℃
Boiling Point:	323.3 °C at 760 mmHg
Flash Point:	149.3 °C
PSA:	38.33000
LogP:	2.75820

Synthetic route

: 15676-66-1
tri-n-butylindium

: 4-methoxycarbonylbenzenediazonium o-benzenedisulfonimide

A: 4482-01-3
o-benzenedisulfonimide

B: 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline

Conditions

Conditions	Yield
In tetrahydrofuran at 20 - 25℃;	A n/a B 92%

...Expand

: 1126-46-1
Methyl 4-chlorobenzoate

: 109-73-9
N-butylamine

: 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline

Conditions

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%

: 619-44-3
methyl 4-iodobenzoate

: 109-73-9
N-butylamine

: 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline

Conditions

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

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

Conditions	Yield
In diethyl ether; hexane at -78 - 25℃; for 0.833333h;	67%

: 109-73-9
N-butylamine

: 619-45-4
4-methoxycarbonyl aniline

: 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline

Conditions

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

: 4-butylamino-benzoyl chloride ; hydrochloride

: 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline

Conditions

Conditions	Yield
With diethyl ether

: 123-72-8
butyraldehyde

: 619-45-4
4-methoxycarbonyl aniline

: 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline

Conditions

Conditions	Yield
With acetic acid; zinc; benzene

: 67-56-1
methanol

: 4740-24-3
4-(N-butylamino)benzoic acid

: 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline

Conditions

Conditions	Yield
With sulfuric acid Heating;

: 4-methoxycarbonylbenzenediazonium o-benzenedisulfonimide

: 71839-12-8
N-(n-butyl)-4-methoxycarbonylaniline

Conditions

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

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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^-24cm^3; (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