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| CAS No.: | 76-62-0 |
|---|---|
| Name: | 3',3'',5',5''-Tetrabromophenolphthalein |
| Molecular Structure: | |
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| Formula: | C20H10Br4O4 |
| Molecular Weight: | 633.913 |
| Synonyms: | Phenolphthalein,3',3'',5',5''-tetrabromo- (7CI,8CI);NSC 21261;Tetrabromophenolphthalein; |
| EINECS: | 200-974-9 |
| Density: | 2.152 g/cm3 |
| Melting Point: | 294 °C |
| Boiling Point: | 598.6 °C at 760 mmHg |
| Flash Point: | 315.8 °C |
| Appearance: | white to off-white powder |
| Safety: | 24/25 |
| PSA: | 66.76000 |
| LogP: | 6.61010 |
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Specification
The 3',3'',5',5''-Tetrabromophenolphthalein is an organic compound with the formula C20H10Br4O4. The IUPAC name of this chemical is 3,3-bis(3,5-dibromo-4-hydroxyphenyl)-2-benzofuran-1-one. With the CAS registry number 76-62-0, it is also named as 1(3H)-isobenzofuranone, 3,3-bis(3,5-dibromo-4-hydroxyphenyl)-. Besides, it is a white to off-white powder, which should be stored in a dark and closed place.
Physical properties about 3',3'',5',5''-Tetrabromophenolphthalein are: (1)ACD/LogP: 6.49; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.41; (4)ACD/LogD (pH 7.4): 4.6; (5)ACD/BCF (pH 5.5): 41756.65; (6)ACD/BCF (pH 7.4): 648.64; (7)ACD/KOC (pH 5.5): 66948.94; (8)ACD/KOC (pH 7.4): 1039.97; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.74; (14)Molar Refractivity: 118.86 cm3; (15)Molar Volume: 294.4 cm3; (16)Polarizability: 47.12×10-24cm3; (17)Surface Tension: 71.6 dyne/cm; (18)Density: 2.152 g/cm3; (19)Flash Point: 315.8 °C; (20)Enthalpy of Vaporization: 92.42 kJ/mol; (21)Boiling Point: 598.6 °C at 760 mmHg; (22)Vapour Pressure: 6.34E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(cc(Br)c1O)C3(OC(=O)c2ccccc23)c4cc(Br)c(O)c(Br)c4
(2)InChI: InChI=1/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
(3)InChIKey: OBRGVMYQZVQHGO-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
(5)Std. InChIKey: OBRGVMYQZVQHGO-UHFFFAOYSA-N