2-(9H-xanthen-9-yl)acetic acid

• ChemBase ID: 12636
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: C1(c2c(Oc3c1cccc3)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C15H12O3/c16-15(17)9-12-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8,12H,9H2,(H,16,17)
• InChIKey: WBWAHPQXFIMEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9H-xanthen-9-yl)acetic acid
• IUPAC Traditional name: 9H-xanthen-9-ylacetic acid
• Synonyms: (9H-Xanthen-9-yl)-acetic acid; 9H-xanthen-9-ylacetic acid

Database IDs

• CAS Number: 1217-58-9
• MDL Number: MFCD00197336
• PubChem SID: 160975943
• PubChem CID: 834662

CALCULATED PROPERTIES

• Acid pKa: 3.9613838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4568372
• LogD (pH = 7.4): -0.17737146
• Log P: 3.0034273
• Molar Refractivity: 66.793 cm^3
• Polarizability: 25.952696 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 3.657

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%