ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

• ChemBase ID: 152459
• Molecular Formular: C22H14Br4O4
• Molecular Mass: 661.96016
• Monoisotopic Mass: 657.76255693
• SMILES: CCOC(=O)c1ccccc1/C(=C\1/C=C(C(=O)C(=C1)Br)Br)/c1cc(c(c(c1)Br)O)Br
• Canonical SMILES: CCOC(=O)c1ccccc1/C(=C/1\C=C(Br)C(=O)C(=C1)Br)/c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C22H14Br4O4/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12/h3-10,27H,2H2,1H3
• InChIKey: SQFXATUXPUCFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
• IUPAC Traditional name: ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
• Synonyms: 3′,3″,5′,5″-Tetrabromophenolphthalein ethyl ester; TBPE; 3′,3″,5′,5″-Tetrabromophenolphthaleinethyl ester; Chromoionophore VIII; 3′,3″,5′,5″-四溴酚酞乙酯; 3′,3″,5′,5″-四溴酚酞乙酯; 生色离子载体 VIII

Database IDs

• CAS Number: 1176-74-5
• EC Number: 214-645-2
• MDL Number: MFCD00066387
• Beilstein Number: 2228548
• PubChem SID: 162246604; 24856421; 24888768
• PubChem CID: 92873

CALCULATED PROPERTIES

• Acid pKa: 6.1935096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.0816946
• LogD (pH = 7.4): 5.980298
• Log P: 7.1610975
• Molar Refractivity: 143.3003 cm^3
• Polarizability: 49.892185 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• 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

• Grade: for microscopy; Selectophore™
• Empirical Formula (Hill Notation): C22H14Br4O4

DETAILS

Sigma Aldrich - 86778

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 27098

General description
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Other Notes
H+-selective chromoionophore employed in combination with ETH 157 (Fluka 71733) for the detn. of ammonia in air1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH