CAS No.76-62-0,3',3'',5',5''-Tetrabromophenolphthalein Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76-62-0
Name:	3',3'',5',5''-Tetrabromophenolphthalein
Article Data:	6

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