3,3-bis(3-chloro-4-hydroxyphenyl)-3H-2,1λ6-benzoxathiole-1,1-dione

• ChemBase ID: 102367
• Molecular Formular: C19H12Cl2O5S
• Molecular Mass: 423.26658
• Monoisotopic Mass: 421.97824984
• SMILES: Oc1c(Cl)cc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1cc(Cl)c(O)cc1
• Canonical SMILES: Clc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H12Cl2O5S/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)26-19/h1-10,22-23H
• InChIKey: WWAABJGNHFGXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(3-chloro-4-hydroxyphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione; 3,3-bis(3-chloro-4-hydroxyphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione
• IUPAC Traditional name: chlorophenol red
• Synonyms: 3′,3′-Dichlorophenolsulfonaphthalein; Chlorophenol Red; 3',3''-Dichlorophenol-sulfonphthalein; Chlorphenol red; CHLOROPHENOL RED; 3',3"-Dichlorophenolsulfonaphthalein; 氯酚红

Database IDs

• CAS Number: 4430-20-0
• EC Number: 224-619-2
• MDL Number: MFCD00005877
• Beilstein Number: 354053
• PubChem SID: 162088484; 24851922
• PubChem CID: 20486

CALCULATED PROPERTIES

• Acid pKa: 7.5969305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.3133383
• LogD (pH = 7.4): 5.079047
• Log P: 5.3167815
• Molar Refractivity: 103.7264 cm^3
• Polarizability: 40.50046 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Vapor Pressure: Negligible
• Absorption Wavelength: λmax 572 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: indicator (pH 4.6-7.0); indicator grade
• pH Range: 4.8 - 6.7, yellow to violet
• Empirical Formula (Hill Notation): C19H12Cl2O5S

DETAILS

MP Biomedicals - 02101367

Indicator: pH 5.0 (yellow) to pH 6.6 (red).

MP Biomedicals - 05211848

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 199524

Packaging
10 g in glass bottle