TRICHLOROMETHYL ISOCYANATE

The Methane,trichloroisocyanato-, with the CAS registry number 30121-98-3, is also known as Trichloromethyl Isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₂C_l3NO and molecular weight is 160.39. What's more, its systematic name is 1-methyl-3-phenyl-1H-pyrazol-5-amine.

Physical properties of Methane,trichloroisocyanato- are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 74.54; (6)ACD/BCF (pH 7.4): 74.54; (7)ACD/KOC (pH 5.5): 761.86; (8)ACD/KOC (pH 7.4): 761.86; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 29.99 cm³; (15)Molar Volume: 99.5 cm³; (16)Polarizability: 11.89×10^-24 cm³; (17)Surface Tension: 45.3 dyne/cm; (18)Density: 1.61 g/cm³; (19)Flash Point: 16 °C; (20)Enthalpy of Vaporization: 35.91 kJ/mol; (21)Boiling Point: 121 °C at 760 mmHg; (22)Vapour Pressure: 14.9 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It can cause burns, and it is harmful and toxic by inhalation, in contact with skin and if swallowed. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). It is irritating to eyes, respiratory system and skin. When using it, you need wear suitable protective clothing, gloves and eye/face protection. You should avoid contact with eyes. After contact with skin, you should wash immediately with plenty of ... (to be specified by the manufacturer). You should take off immediately all contaminated clothing. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: ClC(Cl)(Cl)/N=C=O
(2)InChI: InChI=1/C2Cl3NO/c3-2(4,5)6-1-7
(3)InChIKey: OXBFBRZWBIXFGO-UHFFFAOYAW