The CAS register number of 8-Chlorotheophylline is 85-18-7. It also can be called as 8-Chloro-1,3-dimethyl-2,6(1H,3H)-purinedione and the IUPAC name about this chemical is 8-chloro-1,3-dimethyl-7H-purine-2,6-dione. The molecular formula about this chemical is C₇H₇ClN₄O₂ and the molecular weight is 214.61. It belongs to the following product categories, such as Pharmaceutical Raw Materials; Alkaloids (Others); Alkaloids; Biochemistry and so on. This chemical is a white to light yellow crystal powder.And it is a stimulant drug of the xanthine chemical class. Also it is combined with pharmaceutical drugs to form stable salts, such as dimenhydrinate.

Physical properties about 8-Chlorotheophylline are: (1)ACD/LogP: -0.42; (2)ACD/LogD (pH 5.5): -0.67; (3)ACD/LogD (pH 7.4): -2.01; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.01; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)Polar Surface Area: 58.44Ų; (11)Index of Refraction: 1.631; (12)Molar Refractivity: 48.04 cm³; (13)Molar Volume: 134.8 cm³; (14)Polarizability: 19.04x10^-24cm³; (15)Surface Tension: 69.6 dyne/cm; (16)Enthalpy of Vaporization: 71.47 kJ/mol; (17)Boiling Point: 455 °C at 760 mmHg; (18)Vapour Pressure: 1.82E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,3-dimethyl-8-nitro-3,7(9)-dihydro-purine-2,6-dione. This reaction will need reagent water and HCl.

Uses of 8-Chlorotheophylline: it can be used to produce 7-benzyl-8-chloro-1,3-dimethyl-3,7-dihydro-purine-2,6-dione with bromomethyl-benzene at temperature of 20 ℃. This reaction will need reagent K₂CO₃ and solvent dimethylformamide with reaction time of 6 hours. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1nc(Cl)nc1C(=O)N2C)C
(2)InChI: InChI=1/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
(3)InChIKey: RYIGNEOBDRVTHA-UHFFFAOYAD ; (4)Std. InChI: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
(5)Std. InChIKey: RYIGNEOBDRVTHA-UHFFFAOYSA-N

The toxicity data is as follows: