2-[3,6-bis(acetyloxy)-9H-xanthen-9-yl]benzoic acid

• ChemBase ID: 104922
• Molecular Formular: C24H18O7
• Molecular Mass: 418.39552
• Monoisotopic Mass: 418.10525292
• SMILES: CC(=O)Oc1ccc2C(c3c(Oc2c1)cc(OC(=O)C)cc3)c1c(cccc1)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)Oc1c(C2c2ccccc2C(=O)O)ccc(c1)OC(=O)C
• InChI: InChI=1S/C24H18O7/c1-13(25)29-15-7-9-19-21(11-15)31-22-12-16(30-14(2)26)8-10-20(22)23(19)17-5-3-4-6-18(17)24(27)28/h3-12,23H,1-2H3,(H,27,28)
• InChIKey: YKSJJXGQHSESKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,6-bis(acetyloxy)-9H-xanthen-9-yl]benzoic acid
• IUPAC Traditional name: 2-[3,6-bis(acetyloxy)-9H-xanthen-9-yl]benzoic acid
• Synonyms: Diacetyldihydrofluorescein; Dihydrofluorescein diacetate; 2-[3,6-Diacetoxy-9H-xanth-9-yl]benzoic acid; DIHYDROFLUORESCEIN DIACETATE

Database IDs

• CAS Number: 35340-49-9
• MDL Number: MFCD00005056
• Beilstein Number: 364167
• PubChem SID: 24857603; 162093340; 24863177
• PubChem CID: 629056

CALCULATED PROPERTIES

• Acid pKa: 3.887146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.266922
• LogD (pH = 7.4): 0.6648245
• Log P: 3.885009
• Molar Refractivity: 110.1426 cm^3
• Polarizability: 42.486496 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-215 °C; 213-215 °C(lit.)
• Fluorescence: λex 272 nm in methanol; λex 490; λem 514 (Reaction product)

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (HPLC); 97%
• Grade: for microscopy
• Empirical Formula (Hill Notation): C24H18O7

DETAILS

MP Biomedicals - 02157727

Yellow powder.

Sigma Aldrich - 292648

Packaging
500 mg in glass bottle