Mordant Blue 29

The Chrome azurol S, with the CAS registry number 1667-99-8, is also known as Chromoxane Pure Blue BLD. It belongs to the product categories of Analytical Chemistry; Bipyridyls, etc. (Chelating Reagents); Chelating Reagents. Its EINECS registry number is 216-787-0. This chemical's molecular formula is C₂₃H₁₃Cl₂Na₃O₉S and molecular weight is 605.28423. Its IUPAC name is called trisodium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate. What's more, this chemical is dark brown powder. Itsc lassification code is Indicators and Reagents.

Physical properties of Chrome azurol S: (1)ACD/LogP: 4.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.61; (4)ACD/LogD (pH 7.4): -1.61; (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: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6.

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=CC(=CC(=C1O)C(=O)[O-])C(=C2C=C(C(=O)C(=C2)C(=O)[O-])C)C3=C(C=CC(=C3Cl)S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+]
(2)InChI: InChI=1S/C23H16Cl2O9S.3Na/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34;;;/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34);;;/q;3*+1/p-3
(3)InChIKey: FUIZKNBTOOKONL-UHFFFAOYSA-K