Product Name

(E)-but-2-enedioate; chloroform; cyclopenta-1,3-diene; titanium(+4) cation Specification

The systematic name of this chemical is (E)-but-2-enedioate; chloroform; cyclopenta-1,3-diene; titanium(+4) cation. The CAS registry number is 96612-50-9. In addition, the molecular formula is C30H26Cl6O8Ti2 and the molecular weight is 822.97. What's more, it should be stored in a cool and dry place.

Physical properties about (E)-but-2-enedioate; chloroform; cyclopenta-1,3-diene; titanium(+4) cation are: (1)ACD/LogP: -0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.12; (4)ACD/LogD (pH 7.4): -4.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 74.6 Å2; (13)Flash Point: 183 °C; (14)Enthalpy of Vaporization: 65.99 kJ/mol; (15)Boiling Point: 355.5 °C at 760 mmHg; (16)Vapour Pressure: 5.19E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ti+4].[Ti+4].ClC(Cl)Cl.ClC(Cl)Cl.[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.[c-]1cccc1.c1[c-]ccc1.c1[c-]ccc1.c1[c-]ccc1
(2)InChI: InChI=1/4C5H5.2C4H4O4.2CHCl3.2Ti/c4*1-2-4-5-3-1;2*5-3(6)1-2-4(7)8;2*2-1(3)4;;/h4*1-5H;2*1-2H,(H,5,6)(H,7,8);2*1H;;/q4*-1;;;;;2*+4/p-4/b;;;;2*2-1-;;;;
(3)InChIKey: HRUNOGKIBVVGCW-IYZGZPIUBL

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