ethyl 9H-xanthene-9-carboxylate

• ChemBase ID: 79611
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: O1c2c(cccc2)C(c2c1cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C16H14O3/c1-2-18-16(17)15-11-7-3-5-9-13(11)19-14-10-6-4-8-12(14)15/h3-10,15H,2H2,1H3
• InChIKey: LFHPCJSHNRJCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 9H-xanthene-9-carboxylate
• IUPAC Traditional name: ethyl 9H-xanthene-9-carboxylate
• Synonyms: ethyl 9H-xanthene-9-carboxylate; Xanthene-9-carboxylic acid ethyl ester; Ethyl xanthene-9-carboxylate; 氧杂蒽-9-甲酸乙酯

Database IDs

• CAS Number: 7401-03-8
• MDL Number: MFCD00100669
• PubChem SID: 162044374
• PubChem CID: 235688

CALCULATED PROPERTIES

• Acid pKa: 18.098116
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3175278
• LogD (pH = 7.4): 3.3175278
• Log P: 3.3175278
• Molar Refractivity: 71.7356 cm^3
• Polarizability: 28.047375 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98%