CAS No.50528-80-8,2,4,6-TRIFLUOROPHENYL ISOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	50528-80-8
Name:	2,4,6-TRIFLUOROPHENYL ISOCYANATE
Article Data:	3

Formula:	C₇H₂F₃NO
Molecular Weight:	173.09
Synonyms:	2,4,6-Trifluorophenyl isocyanate 85%;2,4,6-Trifluorophenyl isocyanate;
EINECS:	-0
Density:	1.35 g/cm³
Boiling Point:	166.4 °C at 760 mmHg
Flash Point:	52.2 °C
Solubility:	Hydrolyzes in water.
Hazard Symbols:	T
Risk Codes:	23-25-36/37/38-42
Safety:	23-26-36/37/39-45
Transport Information:	2206
PSA:	29.43000
LogP:	2.07120

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Specification

The CAS register number of Benzene,1,3,5-trifluoro-2-isocyanato- is 50528-80-8. It also can be called as 2,4,6-Trifluorophenyl isocyanate and the systematic name about this chemical is 1,3,5-trifluoro-2-isocyanatobenzene. The molecular formula about this chemical is C₇H₂F₃NO and the molecular weight is 173.09. It belongs to the following product categories which include Phenyl isocyanate & Phenyl isothiocyanate and so on.

Physical properties about Benzene,1,3,5-trifluoro-2-isocyanato- are: (1)ACD/LogP: 2.99; (2)ACD/LogD (pH 5.5): 2.99; (3)ACD/LogD (pH 7.4): 2.99; (4)ACD/BCF (pH 5.5): 109.49; (5)ACD/BCF (pH 7.4): 109.49; (6)ACD/KOC (pH 5.5): 1003.19; (7)ACD/KOC (pH 7.4): 1003.19; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 29.43 Å²; (11)Index of Refraction: 1.473; (12)Molar Refractivity: 35.77 cm³; (13)Molar Volume: 127.3 cm³; (14)Polarizability: 14.18x10^-24cm³; (15)Surface Tension: 29 dyne/cm; (16)Density: 1.35 g/cm³; (17)Flash Point: 52.2 °C; (18)Enthalpy of Vaporization: 40.29 kJ/mol; (19)Boiling Point: 166.4 °C at 760 mmHg; (20)Vapour Pressure: 1.79 mmHg at 25 °C.

Uses of Benzene,1,3,5-trifluoro-2-isocyanato-: it can be used to produce 1-cycloheptyl-1-(4-pyrrol-1-yl-benzyl)-3-(2,4,6-trifluoro-phenyl)-urea with cycloheptyl-(4-pyrrol-1-yl-benzyl)-amine. This reaction will need solvent of CH₂Cl₂. The reaction time is 2 hours with ambient temperature. The yield is about 97%.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed and by inhalation. It that at low levels may cause damage to health. It is irritating to eyes, respiratory system and skin. It may cause sensitization by inhalation. When you are using it, do not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) If you want to store it, you should keep the container tightly sealed in dry, cool places. If you store and use this chemical according the rule, it will not be decomposed. Please ensure that the workshop is well ventilated or equipped with exhaust device.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(F)cc(F)c1\N=C=O
(2)InChI: InChI=1/C7H2F3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
(3)InChIKey: XORSGSHLSDFOHP-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H2F3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
(5)Std. InChIKey: XORSGSHLSDFOHP-UHFFFAOYSA-N