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| CAS No.: | 43141-69-1 |
|---|---|
| Name: | 3-(Dibutylamino)phenol |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C14H23NO |
| Molecular Weight: | 221.343 |
| Synonyms: | N,N-Dibutyl-3-aminophenol;m-(Dibutylamino)phenol;3-(N,N-Dibutylamino)phenol;3-Hydroxy-N,N-dibutylaniline;N,N-Di-n-butyl-m-aminophenol;N,N-Dibutyl-m-aminophenol; |
| Density: | 0.984 g/cm3 |
| Boiling Point: | 348.736 °C at 760 mmHg |
| Flash Point: | 157.112 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 23.47000 |
| LogP: | 3.79880 |
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- 208340-01-6
N,N-dibutyl-3-aminoaniline
- 43141-69-1
3-(N,N-dibutylamino)phenol
| Conditions | Yield |
|---|---|
| With sulfuric acid; sodium nitrite In water at 3 - 70℃; for 8h; | 95.6% |
| Stage #1: m-amino-N,N-dibutylaniline With sulfuric acid In water at 0℃; Green chemistry; Stage #2: With sodium nitrite In water at 0 - 10℃; for 8h; Green chemistry; Stage #3: With sulfuric acid In water at 58℃; for 0.0666667h; Green chemistry; | 95.2% |
| With sulfuric acid; sodium nitrite In water at -5 - 60℃; for 18h; Temperature; | 95.4% |
| Conditions | Yield |
|---|---|
| With sodium carbonate In water; isopropyl alcohol Reflux; | 83% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-monochlorophenol; dibutylamine With lithium hexamethyldisilazane; CyJohnPhos; tris(dibenzylideneacetone)dipalladium (0) In tetrahydrofuran at 65℃; for 24h; Stage #2: With hydrogenchloride In tetrahydrofuran at 20℃; for 0.0833333h; Further stages.; | 72% |
- 43141-69-1
3-(N,N-dibutylamino)phenol
| Conditions | Yield |
|---|---|
| With nitric acid for 1.5h; Reagent/catalyst; | 69.3% |
- 99-65-0
meta-dinitrobenzene
- 110-62-3
pentanal
- 100-51-6
benzyl alcohol
- 43141-69-1
3-(N,N-dibutylamino)phenol
| Conditions | Yield |
|---|---|
| Stage #1: meta-dinitrobenzene; benzyl alcohol With potassium carbonate In N,N-dimethyl-formamide at 110℃; for 24h; Stage #2: pentanal With 5%-palladium/activated carbon; hydrogen; acetic acid In ethanol at 50 - 60℃; under 11251.1 - 15001.5 Torr; for 12h; pH=5 - 6; Reagent/catalyst; Temperature; | 43% |
- 34874-62-9
N-(3-methoxyphenyl)-di-n-butylamine
- 43141-69-1
3-(N,N-dibutylamino)phenol
| Conditions | Yield |
|---|---|
| With boron tribromide In dichloromethane at 20℃; for 10h; Cooling with ice; | 36.1% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide 1) 210 deg C, 2.5h, 2) 80 deg C; Yield given. Multistep reaction; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; sodium carbonate In water |
- 2398-37-0
3-methoxyphenyl bromide
- 43141-69-1
3-(N,N-dibutylamino)phenol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium t-butanolate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 5 h / Reflux; Inert atmosphere 2: boron tribromide / dichloromethane / 10 h / 20 °C / Cooling with ice View Scheme |
- 111-92-2
dibutylamine
- 43141-69-1
3-(N,N-dibutylamino)phenol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium t-butanolate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 5 h / Reflux; Inert atmosphere 2: boron tribromide / dichloromethane / 10 h / 20 °C / Cooling with ice View Scheme |
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Specification
The IUPAC name of 3-(Dibutylamino)phenol is 3-(dibutylamino)phenol. With the CAS registry number 43141-69-1, it is also named as N,N-Di-n-butyl-3-aminophenol. The product's category is Phenoles and Thiophenoles. Besides, it should be sealed in a cool and dry place. In addition, its molecular formula is C14H23NO and molecular weight is 221.34.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.23; (4)ACD/LogD (pH 7.4): 4.73; (5)ACD/BCF (pH 5.5): 718.35; (6)ACD/BCF (pH 7.4): 2316.21; (7)ACD/KOC (pH 5.5): 2739.97; (8)ACD/KOC (pH 7.4): 8834.65; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 70.24 cm3; (15)Molar Volume: 224.8 cm3; (16)Polarizability: 27.84×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 0.984 g/cm3; (19)Flash Point: 157.1 °C; (20)Enthalpy of Vaporization: 61.66 kJ/mol; (21)Boiling Point: 348.7 °C at 760 mmHg; (22)Vapour Pressure: 2.45E-05 mmHg at 25 °C.
Preparation of 3-(Dibutylamino)phenol: this chemical can be prepared by the reaction of dibutylamine with 3-chloro-phenol.
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This reaction needs LiN(TMS)2, 2-Cy2P-1,1'-biphenyl,1 M HCl, Pd2(dba)3 and tetrahydrofuran at temperature of 65 °C. The reaction time is 5 min. The yield is 71 %.
Uses of 3-(Dibutylamino)phenol: it can react with dihydroxy-cyclobutenedione to get bis(4-dibutylamino-2-hydroxyphenyl)squaraine.
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This reaction needs toluene and butan-1-ol by heating for 2 hours. The yield is 40 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
(1)SMILES: Oc1cccc(N(CCCC)CCCC)c1
(2)InChI: InChI=1/C14H23NO/c1-3-5-10-15(11-6-4-2)13-8-7-9-14(16)12-13/h7-9,12,16H,3-6,10-11H2,1-2H3
(3)InChIKey: KHSTZMGCKHBFJX-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C14H23NO/c1-3-5-10-15(11-6-4-2)13-8-7-9-14(16)12-13/h7-9,12,16H,3-6,10-11H2,1-2H3
(5)Std. InChIKey: KHSTZMGCKHBFJX-UHFFFAOYSA-N