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CAS No.: | 3077-13-2 |
---|---|
Name: | N,N-BIS(2-HYDROXYPROPYL)ANILINE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C12H19NO2 |
Molecular Weight: | 209.288 |
Synonyms: | 2-Propanol,1,1'-(phenylimino)di- (7CI,8CI);Isonol 100;Isonol C 100;Isonol N 100;N,N-Bis(2-hydroxypropyl)aniline;N,N-Di(2-hydroxypropyl)aniline;NSC 166506; |
EINECS: | 221-360-7 |
Density: | 1.106 g/cm3 |
Boiling Point: | 358.5 °C at 760 mmHg |
Flash Point: | 180.2 °C |
PSA: | 43.70000 |
LogP: | 1.25460 |
aniline
methyloxirane
A
1-anilino-propan-2-ol
B
N-phenyl-bis-(2-hydroxypropyl)amine
Conditions | Yield |
---|---|
With zinc(II) bis(tetrafluoroborate) hydrate at 20℃; for 0.333333h; Inert atmosphere; Neat (no solvent); | A 97% B n/a |
With ferrocenium(III) tetrafluoroborate In neat (no solvent) at 0 - 25℃; for 7h; regioselective reaction; | A 74% B 19% |
With water at 100℃; |
1-iodopropan-2-ol
aniline
A
1-anilino-propan-2-ol
B
N-phenyl-bis-(2-hydroxypropyl)amine
Conditions | Yield |
---|---|
With triethylamine In methanol for 4h; Reflux; | A 60% B 2.5% |
Conditions | Yield |
---|---|
With 1,4-dioxane at 170℃; |
2-chloro-propionic acid methyl ester
aniline
N-phenyl-bis-(2-hydroxypropyl)amine
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride Multistep reaction; |
1,2-propylene cyclic carbonate
aniline
A
2,6-dimethyl-4-phenylmorpholine
B
2-anilino-1-propanol
C
1-anilino-propan-2-ol
D
2,5-dimethyl-4-phenylmorpholine
E
N-phenyl-bis-(2-hydroxypropyl)amine
F
N-(2-hydroxypropyl)-N-(2-hydroxy-1-methylethyl)aniline
Conditions | Yield |
---|---|
With tri-n-octyl(methyl)phosphonium bromide at 170℃; for 40h; Ionic liquid; Neat (no solvent); |
N-phenyl-bis-(2-hydroxypropyl)amine
diisopropoxydivinylsilane
2,2-divinyl-4,8-dimethyl-6-phenyl-1,3-dioxa-6-aza-2-silacyclooctane
Conditions | Yield |
---|---|
With sodium methylate In 1,4-dioxane; methanol Heating; | 50% |
Conditions | Yield |
---|---|
With 3 A molecular sieve In dichloromethane Ambient temperature; | 42% |
phosgene
N-phenyl-bis-(2-hydroxypropyl)amine
A
4,8-Dimethyl-6-phenyl-5,6,7,8-tetrahydro-4H-1,3,6-dioxazocin-2-one
4,8-Dimethyl-6-phenyl-5,6,7,8-tetrahydro-4H-1,3,6-dioxazocin-2-one
Conditions | Yield |
---|---|
With pyridine In ethyl acetate | A 19% B 26% |
formaldehyd
N-phenyl-bis-(2-hydroxypropyl)amine
bis-{4-[bis-(2-hydroxy-propyl)-amino]-phenyl}-methane
Conditions | Yield |
---|---|
With hydrogenchloride; ethanol |
N-phenyl-bis-(2-hydroxypropyl)amine
2,6-dimethyl-4-phenylmorpholine
Conditions | Yield |
---|---|
With sulfuric acid at 160℃; |
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The N,N-Bis(2-hydroxypropyl)aniline, with the CAS registry number 3077-13-2 and EINECS registry number 221-360-7, has the systematic name of 1,1'-(phenylimino)dipropan-2-ol and IUPAC name of 1-[N-(2-hydroxypropyl)anilino]propan-2-ol. The molecular formula of the chemical is C12H19NO2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 7.69; (6)ACD/BCF (pH 7.4): 8.2; (7)ACD/KOC (pH 5.5): 147.08; (8)ACD/KOC (pH 7.4): 156.91; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 21.7 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 62.08 cm3; (15)Molar Volume: 189.2 cm3; (16)Polarizability: 24.61×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 180.2 °C; (20)Enthalpy of Vaporization: 63.73 kJ/mol; (21)Boiling Point: 358.5 °C at 760 mmHg; (22)Vapour Pressure: 9.19E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(C)CN(c1ccccc1)CC(O)C
(2)InChI: InChI=1/C12H19NO2/c1-10(14)8-13(9-11(2)15)12-6-4-3-5-7-12/h3-7,10-11,14-15H,8-9H2,1-2H3
(3)InChIKey: FKOMNQCOHKHUCP-UHFFFAOYAW