6-chloro-1,3-dihydroxy-9H-xanthen-9-one

• ChemBase ID: 59555
• Molecular Formular: C13H7ClO4
• Molecular Mass: 262.64528
• Monoisotopic Mass: 262.00328638
• SMILES: c12c(=O)c3c(oc1cc(cc2O)O)cc(cc3)Cl
• Canonical SMILES: Clc1ccc2c(c1)oc1c(c2=O)c(O)cc(c1)O
• InChI: InChI=1S/C13H7ClO4/c14-6-1-2-8-10(3-6)18-11-5-7(15)4-9(16)12(11)13(8)17/h1-5,15-16H
• InChIKey: HDBLWAZZCGXSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-dihydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 6-chloro-1,3-dihydroxyxanthen-9-one
• Synonyms: 6-Chloro-1,3-dihydroxy-9H-xanthen-9-one

Database IDs

• MDL Number: MFCD11108886
• PubChem SID: 162064318
• PubChem CID: 21506201

CALCULATED PROPERTIES

• Acid pKa: 6.463141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5416865
• LogD (pH = 7.4): 2.6217573
• Log P: 3.6065543
• Molar Refractivity: 65.5829 cm^3
• Polarizability: 25.121569 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false