CAS No.3529-87-1,4-PHENOXYPHENYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3529-87-1
Name:	4-PHENOXYPHENYL ISOTHIOCYANATE
Article Data:	6

Formula:	C₁₃H₉NOS
Molecular Weight:	227.287
Synonyms:	Isothiocyanicacid, p-phenoxyphenyl ester (7CI,8CI);4-Isothiocyanatodiphenyl ether;4-Phenoxyphenyl isothiocyanate;
EINECS:	604-604-1
Density:	1.11 g/cm³
Melting Point:	42 °C
Boiling Point:	351.4 °C at 760 mmHg
Flash Point:	166.3 °C
Hazard Symbols:	T
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
Transport Information:	UN 2811
PSA:	53.68000
LogP:	4.21320

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Specification

The Benzene, 1-isothiocyanato-4-phenoxy-, with the CAS registry number 3529-87-1, is also known as 4-Phenoxyphenyl isothiocyanate. This chemical's molecular formula is C₁₃H₉NOS and molecular weight is 227.28. What's more, its IUPAC name is 1-Isothiocyanato-4-phenoxybenzene. Besides, this chemical must be kept in cold storage.

Physical properties about Benzene, 1-isothiocyanato-4-phenoxy- are: (1)ACD/LogP: 4.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.75; (4)ACD/LogD (pH 7.4): 4.75; (5)ACD/BCF (pH 5.5): 2398.83; (6)ACD/BCF (pH 7.4): 2398.83; (7)ACD/KOC (pH 5.5): 9141.13; (8)ACD/KOC (pH 7.4): 9141.13; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.68 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 69.12 cm³; (15)Molar Volume: 204.7 cm³; (16)Polarizability: 27.4×10^-24 cm³; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.11 g/cm³; (19)Flash Point: 166.3 °C; (20)Enthalpy of Vaporization: 57.25 kJ/mol; (21)Boiling Point: 351.4 °C at 760 mmHg; (22)Vapour Pressure: 8.37E-05 mmHg at 25 °C.

Uses of Benzene, 1-isothiocyanato-4-phenoxy-: it is used to produce other chemicals. For example, it is used to produce 1-((1R, 2S)-2-Hydroxy-1-methyl-2-phenylethyl)-1-methyl-3-(4-phenoxyphenyl)thiourea. The reaction needs solvent CH₂Cl₂. The reaction time is 18 hours with reaction temperature of 20 °C. The yield is about 90 %.

The Benzene, 1-isothiocyanato-4-phenoxy- can react with (1S, 2R)-2-Methylamino-1-phenyl-propan-1-ol to get 1-((1R, 2S)-2-Hydroxy-1-methyl-2-phenylethyl)-1-methyl-3-(4-phenoxyphenyl)thiourea.

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

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N\c2ccc(Oc1ccccc1)cc2
(2) InChI: InChI=1/C13H9NOS/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H
(3) InChIKey: ZKITXAAKDFPASL-UHFFFAOYAI