2-[(3,4-dihydroxyphenyl)(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonic acid

• ChemBase ID: 155128
• Molecular Formular: C19H14O7S
• Molecular Mass: 386.37526
• Monoisotopic Mass: 386.04602379
• SMILES: c1ccc(c(c1)/C(=C/1\C=CC(=O)C(=C1)O)/c1ccc(c(c1)O)O)S(=O)(=O)O
• Canonical SMILES: OC1=C/C(=C(/c2ccccc2S(=O)(=O)O)\c2ccc(c(c2)O)O)/C=CC1=O
• InChI: InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,20,22-23H,(H,24,25,26)
• InChIKey: HGPSVOAVAYJEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dihydroxyphenyl)(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonic acid; 2-[(3,4-dihydroxyphenyl)[(1E)-3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonic acid
• IUPAC Traditional name: 2-[(3,4-dihydroxyphenyl)(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid; 2-[(3,4-dihydroxyphenyl)[(1E)-3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
• Synonyms: Catechol violet; Pyrocatecholsulfonphthalein; Pyrocatechol Violet; Pyrocatechol sulfonephthalein; Pyrocatechol Violet; Catechol Violet; 儿茶酚紫; 焦儿茶酚紫; 邻苯二酚紫; 儿茶酚紫

Database IDs

• CAS Number: 115-41-3
• EC Number: 204-088-3
• MDL Number: MFCD00005868
• Beilstein Number: 353938
• PubChem SID: 24898883; 162249266; 24859615
• PubChem CID: 6150402

CALCULATED PROPERTIES

• Acid pKa: -2.0412698
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.13795026
• LogD (pH = 7.4): 0.11311208
• Log P: 2.5146704
• Molar Refractivity: 110.633 cm^3
• Polarizability: 37.963062 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: indicator for metal titration
• Suitability: in accordance for suitable for metal definition; passes test for change
• Visual Transition Interval: 6.5 - 8
• Empirical Formula (Hill Notation): C19H14O7S

DETAILS

Sigma Aldrich - P7884

Application
Complexometric indicator
Packaging
5, 10 g in glass bottle

Sigma Aldrich - 32672

General description
Visit our Titration Center to learn more.

REFERENCES

• Indicator for complexometry.
• Used in colorimetric determination of many metals.