9H-xanthene-9-carbonyl chloride

• ChemBase ID: 89651
• Molecular Formular: C14H9ClO2
• Molecular Mass: 244.67306
• Monoisotopic Mass: 244.02910721
• SMILES: O1c2c(cccc2)C(c2ccccc12)C(=O)Cl
• Canonical SMILES: ClC(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C14H9ClO2/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H
• InChIKey: JYRSCMLJPXJTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-xanthene-9-carbonyl chloride
• IUPAC Traditional name: 9H-xanthene-9-carbonyl chloride
• Synonyms: 9H-Xanthene-9-carbonyl chloride 97%

Database IDs

• CAS Number: 26454-53-5
• MDL Number: MFCD03424721
• PubChem SID: 162076514
• PubChem CID: 2760892

CALCULATED PROPERTIES

• Acid pKa: 13.790199
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3481553
• LogD (pH = 7.4): 3.3481553
• Log P: 3.3481553
• Molar Refractivity: 66.0764 cm^3
• Polarizability: 25.528269 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant