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136832-64-9

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Basic Information
CAS No.: 136832-64-9
Name: 5-CHLOROMETHYLEOSIN DIACETATE
Molecular Structure:
Molecular Structure of 136832-64-9 (5-CHLOROMETHYLEOSIN DIACETATE)
Formula: C25H13Br4ClO7
Molecular Weight: 780.44
Synonyms: 2',4',5',7'-tetrabromo-5-(chloromethyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl diacetate;
Density: 2.16 g/cm3
Boiling Point: 784.4 °C at 760 mmHg
Flash Point: 428.2 °C
PSA: 88.13000
LogP: 7.89400
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Specification

The CAS registry number of Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-bis(acetyloxy)-2',4',5',7'-tetrabromo-5-(chloromethyl)- is 136832-64-9. The IUPAC name is [6'-acetyloxy-2',4',5',7'-tetrabromo-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate. In addition, the molecular formula is C25H13Br4ClO7 and the molecular weight is 780.44. It should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 5.71; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 7; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 88.13 Å2; (7)Index of Refraction: 1.753; (8)Molar Refractivity: 147.5 cm3; (9)Molar Volume: 360.7 cm3; (10)Polarizability: 58.47 ×10-24cm3; (11)Surface Tension: 85.9 dyne/cm; (12)Density: 2.16 g/cm3; (13)Flash Point: 428.2 °C; (14)Enthalpy of Vaporization: 114.12 kJ/mol; (15)Boiling Point: 784.4 °C at 760 mmHg; (16)Vapour Pressure: 1.45E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc5cc4c(Oc1c(cc(Br)c(OC(=O)C)c1Br)C43OC(=O)c2cc(ccc23)CCl)c(Br)c5OC(=O)C
(2)Std. InChI: InChI=1S/C25H13Br4ClO7/c1-9(31)34-22-16(26)6-14-20(18(22)28)36-21-15(7-17(27)23(19(21)29)35-10(2)32)25(14)13-4-3-11(8-30)5-12(13)24(33)37-25/h3-7H,8H2,1-2H3
(3)Std. InChIKey: JWUXYHGBXYHBPQ-UHFFFAOYSA-N