5-chloro-3-[2-(2,4-dihydroxyphenyl)diazen-1-yl]-2-hydroxybenzene-1-sulfonic acid

• ChemBase ID: 103384
• Molecular Formular: C12H9ClN2O6S
• Molecular Mass: 344.72766
• Monoisotopic Mass: 343.9869847
• SMILES: Oc1ccc(/N=N/c2cc(Cl)cc(c2O)S(=O)(=O)O)c(O)c1
• Canonical SMILES: Oc1ccc(c(c1)O)/N=N/c1cc(Cl)cc(c1O)S(=O)(=O)O
• InChI: InChI=1S/C12H9ClN2O6S/c13-6-3-9(12(18)11(4-6)22(19,20)21)15-14-8-2-1-7(16)5-10(8)17/h1-5,16-18H,(H,19,20,21)
• InChIKey: OTKYOGBGHUUFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[2-(2,4-dihydroxyphenyl)diazen-1-yl]-2-hydroxybenzene-1-sulfonic acid
• IUPAC Traditional name: 5-chloro-3-[2-(2,4-dihydroxyphenyl)diazen-1-yl]-2-hydroxybenzenesulfonic acid
• Synonyms: 4-Chloro-6-(2,4-dihydroxyphenyl-azo)-1-hydroxybenzene-2-sulfonic acidRed-brown powder; LUMOGALLION

Database IDs

• CAS Number: 4386-25-8
• PubChem SID: 162091302
• PubChem CID: 5772873

CALCULATED PROPERTIES

• Acid pKa: -3.1147206
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.5265558
• LogD (pH = 7.4): 1.4930733
• Log P: 1.669137
• Molar Refractivity: 81.747 cm^3
• Polarizability: 30.107794 Å^3
• Polar Surface Area: 139.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 350°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: DB5300000

DETAILS

MP Biomedicals - 02151564

Red-brown powder Fluorometric reagent for Al, Ga, In, and other metals.