sodium 2-[(3-chloro-4-hydroxyphenyl)[(1E)-3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate

• ChemBase ID: 158583
• Molecular Formular: C19H11Cl2NaO5S
• Molecular Mass: 445.24841
• Monoisotopic Mass: 443.96019409
• SMILES: c1ccc(c(c1)/C(=C/1\C=CC(=O)C(=C1)Cl)/c1ccc(c(c1)Cl)O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: ClC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2ccc(c(c2)Cl)O)/C=CC1=O.[Na+]
• InChI: InChI=1S/C19H12Cl2O5S.Na/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26;/h1-10,22H,(H,24,25,26);/q;+1/p-1
• InChIKey: SYEUQOXCWLAZFP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(3-chloro-4-hydroxyphenyl)[(1E)-3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate; sodium 2-[(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(3-chloro-4-hydroxyphenyl)[(1E)-3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate; sodium 2-[(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• Synonyms: Chlorophenol Red, water soluble; 3′,3′′-Dichlorophenolsulfonephthalein sodium salt; Chlorophenol Red sodium salt; 氯苯酚红钠盐; 氯酚红钠盐

Database IDs

• CAS Number: 123333-64-2
• EC Number: 224-619-2
• MDL Number: MFCD00151199
• PubChem SID: 162252719; 24854107
• PubChem CID: 6008198

CALCULATED PROPERTIES

• Acid pKa: -2.4046555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9477937
• LogD (pH = 7.4): 1.6435287
• Log P: 4.3298903
• Molar Refractivity: 115.1591 cm^3
• Polarizability: 40.392773 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: ca 267°C dec.
• Density: 0.990
• Absorption Wavelength: λmax 575 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-52/53
• Safety Statements: 26-39-61
• TSCA Listed: 否; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 0.04% w/v aq. soln.
• Compostion: Dye content, 70%
• Empirical Formula (Hill Notation): C19H11Cl2NaO5S

REFERENCES

• Acid-base indicator; approx. pH 5.2 - 7.0.