octadecyl 2-(4,5-dibromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate

• ChemBase ID: 158341
• Molecular Formular: C38H46Br2O5
• Molecular Mass: 742.57684
• Monoisotopic Mass: 740.17119857
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1c1c2ccc(c(c2oc2c(c(=O)ccc12)Br)Br)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1c1c2ccc(c(c2oc2c1ccc(=O)c2Br)Br)O
• InChI: InChI=1S/C38H46Br2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-44-38(43)28-21-18-17-20-27(28)33-29-22-24-31(41)34(39)36(29)45-37-30(33)23-25-32(42)35(37)40/h17-18,20-25,41H,2-16,19,26H2,1H3
• InChIKey: CIRQTSPKAXLQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl 2-(4,5-dibromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate
• IUPAC Traditional name: octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
• Synonyms: ETH 7075; 4′,5′-Dibromofluorescein octadecyl ester; Chromoionophore VI; 4′,5′-二溴荧光素十八烷基酯; 生色离子载体 VI

Database IDs

• CAS Number: 138833-47-3
• MDL Number: MFCD00213824
• Beilstein Number: 8247765
• PubChem SID: 162252477; 24856416
• PubChem CID: 5179130

CALCULATED PROPERTIES

• Acid pKa: 5.074167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 11.943712
• LogD (pH = 7.4): 10.576328
• Log P: 12.500997
• Molar Refractivity: 201.7014 cm^3
• Polarizability: 73.12933 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 214-216 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C38H46Br2O5

DETAILS

Sigma Aldrich - 27095

General description
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Other Notes
Lipophilized pH-indicator used as chromoionophore in chloride sensors1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH