CAS No.59377-19-4,4-PHENOXYPHENYL ISOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	59377-19-4
Name:	4-PHENOXYPHENYL ISOCYANATE
Article Data:	5

Formula:	C₁₃H₉NO₂
Molecular Weight:	211.22
Synonyms:	Isocyanicacid, p-phenoxyphenyl ester (6CI);1-Isocyanato-4-phenoxybenzene;4-Phenoxyphenyl isocyanate;p-Phenoxyphenyl isocyanate;
Density:	1.09 g/cm³
Boiling Point:	307.4 °C at 760 mmHg
Flash Point:	136 °C
Appearance:	Clear colorless to slightly yellow liquid
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	26-36
Transport Information:	UN 2206
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%

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- China (Mainland)(27)
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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