9H-xanthene-9-carboxamide

• ChemBase ID: 295436
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: c1ccc2c(c1)C(c1ccccc1O2)C(=O)N
• Canonical SMILES: NC(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C14H11NO2/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H2,15,16)
• InChIKey: WEDLKOCAEPRSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-xanthene-9-carboxamide
• IUPAC Traditional name: 9H-xanthene-9-carboxamide
• Synonyms: Xanthene-9-carboxamide; 呫吨-9-甲酰胺

Database IDs

• CAS Number: 5813-90-1
• MDL Number: MFCD00173894
• PubChem SID: 180680967
• PubChem CID: 725576

CALCULATED PROPERTIES

• Acid pKa: 15.538428
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.007883
• LogD (pH = 7.4): 2.007883
• Log P: 2.007883
• Molar Refractivity: 64.0401 cm^3
• Polarizability: 24.8087 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-246°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%