4(3H)-Quinazolinone,2-(trichloromethyl)- (5558-95-2)

The 2-Trichloromethyl-4(3H)-quinazolinone, with the CAS registry number 5558-95-2 and EINECS registry number 226-927-2, has the systematic name of 2-(trichloromethyl)quinazolin-4(1H)-one. And the molecular formula of the chemical is C₉H₅Cl₃N₂O.

The characteristics of 2-Trichloromethyl-4(3H)-quinazolinone are as followings: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.76; (6)ACD/BCF (pH 7.4): 60.76; (7)ACD/KOC (pH 5.5): 658.11; (8)ACD/KOC (pH 7.4): 658.11; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 32.67 Å²; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 60.21 cm3; (15)Molar Volume: 160.4 cm3; (16)Polarizability: 23.87 10-24cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 1.64 g/cm³; (19)Flash Point: 153.9 °C; (20)Enthalpy of Vaporization: 57.34 kJ/mol; (21)Boiling Point: 330.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000162 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(Cl)(Cl)C/1=N/C(=O)c2ccccc2N\1
(2)InChI: InChI=1/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
(3)InChIKey: BFLBZZSGIIUGIX-UHFFFAOYAW