9-phenyl-9H-xanthen-9-ol

• ChemBase ID: 135590
• Molecular Formular: C19H14O2
• Molecular Mass: 274.31326
• Monoisotopic Mass: 274.09937969
• SMILES: c1ccc(cc1)C1(c2ccccc2Oc2c1cccc2)O
• Canonical SMILES: OC1(c2ccccc2)c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C19H14O2/c20-19(14-8-2-1-3-9-14)15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)19/h1-13,20H
• InChIKey: CVZUPKFPOSRRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-phenyl-9H-xanthen-9-ol
• IUPAC Traditional name: 9-phenylxanthen-9-ol
• Synonyms: 9-Phenyl-9-xanthenol; 9-苯基苯二烯-9-醇

Database IDs

• CAS Number: 596-38-3
• EC Number: 209-882-3
• MDL Number: MFCD00005058
• Beilstein Number: 237713
• PubChem SID: 24853096; 162229864
• PubChem CID: 68997

CALCULATED PROPERTIES

• Acid pKa: 12.291537
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1654196
• LogD (pH = 7.4): 4.165414
• Log P: 4.1654196
• Molar Refractivity: 83.4943 cm^3
• Polarizability: 31.99764 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-161 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C19H14O2