disodium 5-{[(1E)-3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](2,6-dichlorophenyl)methyl}-2-hydroxy-3-methylbenzoate

• ChemBase ID: 130836
• Molecular Formular: C23H14Cl2Na2O6
• Molecular Mass: 503.2392
• Monoisotopic Mass: 501.99628209
• SMILES: Cc1cc(cc(c1O)C(=O)[O-])/C(=C\1/C=C(C(=O)C(=C1)C(=O)[O-])C)/c1c(cccc1Cl)Cl.[Na+].[Na+]
• Canonical SMILES: CC1=C/C(=C(\c2c(Cl)cccc2Cl)/c2cc(C)c(c(c2)C(=O)[O-])O)/C=C(C1=O)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C23H16Cl2O6.2Na/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31;;/h3-9,26H,1-2H3,(H,28,29)(H,30,31);;/q;2*+1/p-2/b18-13+
• InChIKey: JROAZQFKSSYEBL-YWABOPJLSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-{[(1E)-3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](2,6-dichlorophenyl)methyl}-2-hydroxy-3-methylbenzoate
• IUPAC Traditional name: disodium 5-{[(1E)-3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](2,6-dichlorophenyl)methyl}-2-hydroxy-3-methylbenzoate
• Synonyms: Chrome Azurol B; Eriochrome® Azurol B; Mordant blue 1; Chromeazurol B

Database IDs

• CAS Number: 1796-92-5
• EC Number: 217-279-1
• MDL Number: MFCD00036446
• Beilstein Number: 4101148
• PubChem SID: 24896692; 162225114
• PubChem CID: 54694373
• Color Index Number: 43830

CALCULATED PROPERTIES

• Acid pKa: 2.6590075
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8233032
• LogD (pH = 7.4): -0.54753345
• Log P: 6.167874
• Molar Refractivity: 150.0748 cm^3
• Polarizability: 44.032303 Å^3
• Polar Surface Area: 117.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, ~60%

DETAILS

Sigma Aldrich - M1782

法律信息
Eriochrome is a registered trademark of Huntsman International LLC