2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE

The Benzene,1-chloro-2-isothiocyanato-4-(trifluoromethyl)- is an organic compound with the formula C₈H₃ClF₃NS. The IUPAC name of this chemical is 1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene. With the CAS registry number 23165-49-3, it is also named as 2-Chloro-5-trifluoromethylphenyl isothiocyanate. The product's categories are Phenyl isocyanate & Phenyl isothiocyanate; Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates.

Physical properties about Benzene,1-chloro-2-isothiocyanato-4-(trifluoromethyl)- are: (1)ACD/LogP: 5.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.22; (4)ACD/LogD (pH 7.4): 5.22; (5)ACD/BCF (pH 5.5): 5485.8; (6)ACD/BCF (pH 7.4): 5485.8; (7)ACD/KOC (pH 5.5): 16524.95; (8)ACD/KOC (pH 7.4): 16524.95; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 44.45 Å²; (12)Index of Refraction: 1.524; (13)Molar Refractivity: 51.98 cm³; (14)Molar Volume: 169.6 cm3; (15)Polarizability: 20.6×10^-24cm³; (16)Surface Tension: 31.2 dyne/cm; (17)Density: 1.4 g/cm³; (18)Flash Point: 119 °C; (19)Enthalpy of Vaporization: 49.08 kJ/mol; (20)Boiling Point: 273.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00978 mmHg at 25°C.

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. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. It can canc cause burns. When you are using it, wear suitable gloves and eye/face protection and do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1/N=C=S)C(F)(F)F
(2)InChI: InChI=1/C8H3ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
(3)InChIKey: KHTMKXDMVYHDSY-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H3ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
(5)Std. InChIKey: KHTMKXDMVYHDSY-UHFFFAOYSA-N