Benzene,1-isocyanato-4-phenoxy- supplier

Name
4-PHENOXYPHENYL ISOCYANATE
EINECS
CAS No. 59377-19-4
Article Data5
CAS DataBase
Density 1.09 g/cm³
Solubility
Melting Point
Formula C₁₃H₉NO₂
Boiling Point 307.4 °C at 760 mmHg
Molecular Weight 211.22
Flash Point 136 °C
Transport Information UN 2206
Appearance Clear colorless to slightly yellow liquid
Safety 26-36
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms Isocyanicacid, p-phenoxyphenyl ester (6CI);1-Isocyanato-4-phenoxybenzene;4-Phenoxyphenyl isocyanate;p-Phenoxyphenyl isocyanate;
PSA 38.66000
LogP 3.44620

Synthetic route

: 75-44-5
phosgene

: 139-59-3
4-phenoxyanilin

: 59377-19-4
p-phenoxyphenylisocyanate

: 139-59-3
4-phenoxyanilin

: 503-38-8
trichloromethyl chloroformate

: 59377-19-4
p-phenoxyphenylisocyanate

Conditions

Conditions	Yield
With pyrographite In ethyl acetate for 5h; Heating;

: 2215-77-2
4-Phenoxybenzoic acid

: 59377-19-4
p-phenoxyphenylisocyanate

Conditions

Conditions	Yield
With diphenyl phosphoryl azide; triethylamine In toluene at 20 - 105℃; for 1.16667h; Curtius rearrangement; Inert atmosphere;

: 32315-10-9
bis(trichloromethyl) carbonate

: 139-59-3
4-phenoxyanilin

: 59377-19-4
p-phenoxyphenylisocyanate

Conditions

Conditions	Yield
In dichloromethane at 0℃; Inert atmosphere;
With triethylamine In dichloromethane at 0 - 20℃; for 6h;

: 59377-19-4
p-phenoxyphenylisocyanate

: 7-ethoxy-6-methoxy-4-piperazin-1-yl-quinazoline

: 4-(7-Ethoxy-6-methoxy-4-quinazolinyl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃;	100%
With triethylamine

: 59377-19-4
p-phenoxyphenylisocyanate

: 6-ethoxy-7-methoxy-4-piperazin-1-yl-quinazoline

: 4-(6-Ethoxy-7-methoxy-4-quinazolinyl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃;	100%
With triethylamine

: 59377-19-4
p-phenoxyphenylisocyanate

: 837-52-5
7-chloro-4-piperazinylquinoline

: 4-(7-Chloro-4-quinolyl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
	100%

: 59377-19-4
p-phenoxyphenylisocyanate

: 126653-00-7
1-(1-piperazinyl)-isoquinoline

: 4-(1-isoquinolyl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃;	100%

: 59377-19-4
p-phenoxyphenylisocyanate

: 461429-70-9
6-methoxy-7-(2-methoxy-ethoxy)-4-piperazin-1-yl-quinazoline

: {4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]piperazinyl}-N-(4-phenoxyphenyl)carboxamide

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃;	100%

: 59377-19-4
p-phenoxyphenylisocyanate

: 223587-51-7
4-chloro-1-(1-piperazinyl)phthalazine

: 4-(4-Chloro-1-phthalazinyl)-N-(4-Phenoxyphenyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃;	100%

: 59377-19-4
p-phenoxyphenylisocyanate

: 4-(piperazin-1-yl)-7-(trifluoromethyl)quinoline

: N-(4-Phenoxyphenyl)-4-(7-trifluoromethyl-4-quinolyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
	100%

: 59377-19-4
p-phenoxyphenylisocyanate

: 7-isopropoxy-6-methoxy-4-piperazin-1-yl-quinazoline

: 4-(7-Isopropoxy-6-methoxy-4-quinazolinyl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃;	100%

: 59377-19-4
p-phenoxyphenylisocyanate

: methanesulfonic acid 7-methoxy-4-piperazin-1-yl-quinazolin-6-yl ester

: 4-(6-Mesyloxy-7-methoxy-4-quinazolinyl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃;	100%

: 59377-19-4
p-phenoxyphenylisocyanate

: 6,7-dimethoxy-4-piperazin-1-yl-quinoline-3-carboxylic acid ethyl ester

: 4-(6,7-Dimethoxy-3-ethoxycarbonyl-4-quinolyl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃;	100%

: 59377-19-4
p-phenoxyphenylisocyanate

: 8-chloro-4-(1-piperazinyl)quinoline

: 4-(8-Chloro-4-quinolyl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
	99%

: 777863-87-3
3-{4-[1-(trans-4-tert-Butyl-cyclohexylamino)-2-(tert-butyl-dimethyl-silanyloxy)-ethyl]-benzoylamino}-propionic acid ethyl ester

: 59377-19-4
p-phenoxyphenylisocyanate

: 777863-94-2
3-{4-[1-[1-(4-tert-butyl-cyclohexyl)-3-(4-phenoxy-phenyl)-ureido]-2-(tert-butyl-dimethyl-silanyloxy)-ethyl]-benzoylamino}-propionic acid ethyl ester

Conditions

Conditions	Yield
In tetrahydrofuran for 12h;	99%

: 59377-19-4
p-phenoxyphenylisocyanate

: 205259-36-5
4-(6,7-difluoro-4-quinazolinyl)-1-piperazinecarboxylic acid tert-butyl ester

: 4-(6,7-Difluoro-4-quinazolinyl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
With triethylamine; trifluoroacetic acid In N-methyl-acetamide; dichloromethane	98%

: 59377-19-4
p-phenoxyphenylisocyanate

: 21584-72-5
6,7-dimethoxy-4-(1-piperazinyl)quinazoline

: PDGF Receptor Tyrosine Kinase Inhibitor III

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 20℃;	97%

: 140-87-4
Cyanoacetohydrazide

: 59377-19-4
p-phenoxyphenylisocyanate

: 119769-15-2
α-cyanoacetic acid 2-(4-phenoxyphenylaminocarbonyl) hydrazide

Conditions

Conditions	Yield
In acetonitrile for 0.75h;	96%

: 33817-09-3
(R)-2-methylamino-1-phenylpropane

: 59377-19-4
p-phenoxyphenylisocyanate

: 1-Methyl-1-((R)-1-methyl-2-phenyl-ethyl)-3-(4-phenoxy-phenyl)-urea

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 18h;	96%

: 59377-19-4
p-phenoxyphenylisocyanate

: 4-(1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline

: 4-(6,7-Dimethoxy-4-quinazolinyl)-N-(4-phenoxyphenyl)-1-homopiperazinecarboxamide

Conditions

Conditions	Yield
In N,N-dimethyl-formamide	95%

: 59377-19-4
p-phenoxyphenylisocyanate

: 4'-Formylaminobiphenyl ether

Conditions

Conditions	Yield
With zirconocene dichloride; lithium tri-t-butoxyaluminum hydride In tetrahydrofuran; 2-methyltetrahydrofuran at 0 - 20℃; for 1h; Inert atmosphere; chemoselective reaction;	94%

: 59377-19-4
p-phenoxyphenylisocyanate

: 6,7-dimethoxy-2-methyl-4-(1-piperazinyl)quinazoline

: 4-(6,7-Dimethoxy-2-methyl-4-quinazolinyl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide

Conditions

Conditions	Yield
	93%

: 59377-19-4
p-phenoxyphenylisocyanate

: 118306-89-1
4-piperazinylquinoline

: 4-quinolin-4-yl-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide

Conditions

Conditions	Yield
	93%

: 123-30-8
4-amino-phenol

: 59377-19-4
p-phenoxyphenylisocyanate

: 1380411-49-3
1-(4-hydroxyphenyl)-3-(4-phenoxyphenyl)urea

Conditions

Conditions	Yield
In acetonitrile	93%
In acetonitrile at 20℃;	88%
In acetonitrile at 20℃; Inert atmosphere;

: 59377-19-4
p-phenoxyphenylisocyanate

: 56-54-2, 130-95-0, 572-59-8, 572-60-1, 42151-59-7, 47342-58-5, 72402-50-7, 72402-51-8, 72402-52-9, 72402-53-0, 101143-86-6, 101143-87-7, 101143-88-8, 146925-10-2
quinine

: C33H33N3O4

Conditions

Conditions	Yield
In toluene for 12h; Reflux;	92%

: 321-98-2
(1S,2R)-(+)-ephedrine

: 59377-19-4
p-phenoxyphenylisocyanate

: 1-((1R,2S)-2-Hydroxy-1-methyl-2-phenyl-ethyl)-1-methyl-3-(4-phenoxy-phenyl)-urea

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 18h;	91%

: 37577-28-9
(1S,2R)-(+)-norphedrine

: 59377-19-4
p-phenoxyphenylisocyanate

: 1-((1R,2S)-2-Hydroxy-1-methyl-2-phenyl-ethyl)-3-(4-phenoxy-phenyl)-urea

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 18h;	91%

: 59377-19-4
p-phenoxyphenylisocyanate

: dl-4-chloromethamphetamine hydrochloride

: 1-[2-(4-chloro-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 18h;	91%

: 136-95-8
2-amino-benzthiazole

: 59377-19-4
p-phenoxyphenylisocyanate

: 218136-20-0
1-(benzo[d]thiazol-2-yl)-3-(4-phenoxyphenyl)urea

Conditions

Conditions	Yield
In acetonitrile at 20℃;	91%

: 848779-68-0
1-(2-pyrrolidin-1-ylethyl)-1H-indazol-4-ylamine

: 59377-19-4
p-phenoxyphenylisocyanate

: 1-(4-phenoxy-phenyl)-3-[1-(2-pyrrolidin-1-yl-ethyl)-1H-indazol-4-yl]-urea

Conditions

Conditions	Yield
In tetrahydrofuran at 60℃;	90%

: 848779-64-6
1-(2-pyrrolidin-1-ylethyl)-1H-indazol-6-ylamine

: 59377-19-4
p-phenoxyphenylisocyanate

: 1-(4-phenoxy-phenyl)-3-[1-(2-pyrrolidin-1-yl-ethyl)-1H-indazol-6-yl]-urea

Conditions

Conditions	Yield
In tetrahydrofuran at 60℃;	90%

: 690265-60-2
1-(2-pyrrolidin-1-ylethyl)-1H-indazol-5-ylamine

: 59377-19-4
p-phenoxyphenylisocyanate

: N-(4-phenoxyphenyl)-N'-[1-(2-pyrrolidin-1-ylethyl)-1H-indazol-5-yl]urea

Conditions

Conditions	Yield
In tetrahydrofuran at 60℃;	90%
In tetrahydrofuran at 50℃; for 1h;	79%
In tetrahydrofuran at 50℃; for 1h;
In tetrahydrofuran at 50℃; for 1h;

: 65864-64-4
trimethyl(difluoromethyl)silane

: 59377-19-4
p-phenoxyphenylisocyanate

: 2,2-difluoro-N-(4-phenoxyphenyl)acetamide

Conditions

Conditions	Yield
With potassium 2-methylbutan-2-olate In tetrahydrofuran at 0℃; Inert atmosphere;	90%

Benzene,1-isocyanato-4-phenoxy- Specification

The Benzene,1-isocyanato-4-phenoxy-, with the CAS registry number 59377-19-4, is also known as 4-Phenoxyphenyl isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₁₃H₉NO₂ and formula weight is 211.22. What's more, its IUPAC name is 1-isocyanato-4-phenoxybenzene.

Physical properties of Benzene,1-isocyanato-4-phenoxy- are: (1)ACD/LogP: 4.48; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1490.01; (4)ACD/KOC (pH 5.5): 6500.8; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 38.66 Å²; (9)Index of Refraction: 1.561; (10)Molar Refractivity: 62.65 cm³; (11)Molar Volume: 193.3 cm³; (12)Surface Tension: 41.6 dyne/cm; (13)Density: 1.09 g/cm³; (14)Flash Point: 136 °C; (15)Enthalpy of Vaporization: 54.8 kJ/mol; (16)Boiling Point: 307.4 °C at 760 mmHg; (17)Vapour Pressure: 0.000725 mmHg at 25°C.

Uses of Benzene,1-isocyanato-4-phenoxy-: it can be used to produce a-cyanoacetic acid 2-(4-phenoxyphenylaminocarbonyl) hydrazide. It will need solvent acetonitrile with the reaction time of 45 min. The yield is about 96%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)N=C=O
(2)InChI: InChI=1S/C13H9NO2/c15-10-14-11-6-8-13(9-7-11)16-12-4-2-1-3-5-12/h1-9H
(3)InChIKey: PNBUGOFIKAHZRW-UHFFFAOYSA-N

Product Name

4-PHENOXYPHENYL ISOCYANATE

Synthetic route

Benzene,1-isocyanato-4-phenoxy- Specification

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