METHYLTHYMOL BLUE

The Methylthymol blue, with the CAS registry number 1945-77-3, is also known as Glycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, sodium salt (1:4). It belongs to the product categories of Analytical Chemistry; Chelating Reagents; Complexones; Photometric Reagents (Complexone). Its EINECS registry number is 217-743-3. This chemical's molecular formula is C₃₇H₄₀N₂Na₄O₁₃S and molecular weight is 844.74. Its IUPAC name is called 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid.

Physical properties of Methylthymol blue: (1)ACD/LogP: 5.20; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 0.2; (4)ACD/LogD (pH 7.4): 0.05; (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: 15; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 18; (12)Flash Point: 493 °C; (13)Enthalpy of Vaporization: 135.77 kJ/mol; (14)Boiling Point: 891.6 °C at 760 mmHg; (15)Vapour Pressure: 3.9E-34 mmHg at 25°C.

Preparation of Methylthymol blue: this chemical can be prepared by asia ammonia sodium diethyl and glacial acetic acid. This reaction will need reagents thymol blue, 37% formaldehyde, ethanol, saturated sodium acetate. sodium hydroxide and ether washing.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)CN(CC(=O)O)CC(=O)O)O)C(C)C)C(C)C)O)CN(CC(=O)O)CC(=O)O
(2)InChI: InChI=1S/C37H44N2O13S/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)
(3)InChIKey: KIHCHVIVBXSLBU-UHFFFAOYSA-N