3-chloro-5,7-dihydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 51733
• Molecular Formular: C10H7ClO4
• Molecular Mass: 226.61318
• Monoisotopic Mass: 226.00328638
• SMILES: c1(c2c(oc(=O)c1Cl)cc(cc2O)O)C
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2C)Cl
• InChI: InChI=1S/C10H7ClO4/c1-4-8-6(13)2-5(12)3-7(8)15-10(14)9(4)11/h2-3,12-13H,1H3
• InChIKey: AHJNZRDMIZWOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,7-dihydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-chloro-5,7-dihydroxy-4-methylchromen-2-one
• Synonyms: 3-Chloro-5,7-dihydroxy-4-methyl-2H-chromen-2-one

Database IDs

• CAS Number: 22649-27-0
• MDL Number: MFCD00488345
• PubChem SID: 162056496
• PubChem CID: 5883806

CALCULATED PROPERTIES

• Acid pKa: 7.273079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1291926
• LogD (pH = 7.4): 1.7571493
• Log P: 2.1364093
• Molar Refractivity: 54.5837 cm^3
• Polarizability: 20.702442 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 332 - 334 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%