9H-xanthene-1-carboxylic acid

• ChemBase ID: 812677
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c1ccc2Oc3ccccc3Cc2c1C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1Cc1ccccc1O2
• InChI: InChI=1S/C14H10O3/c15-14(16)10-5-3-7-13-11(10)8-9-4-1-2-6-12(9)17-13/h1-7H,8H2,(H,15,16)
• InChIKey: TTWQJTZYBXHGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-xanthene-1-carboxylic acid
• IUPAC Traditional name: 9H-xanthene-1-carboxylic acid
• Synonyms: 9H-XANTHENE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 85636-85-7

CALCULATED PROPERTIES

• Acid pKa: 3.8002782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5477371
• LogD (pH = 7.4): -0.012590718
• Log P: 3.249664
• Molar Refractivity: 63.2342 cm^3
• Polarizability: 24.011492 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%