4-(chloromethyl)-6,7-dihydroxy-2H-chromen-2-one

• ChemBase ID: 118661
• Molecular Formular: C10H7ClO4
• Molecular Mass: 226.61318
• Monoisotopic Mass: 226.00328638
• SMILES: c12c(c(cc(=O)o1)CCl)cc(c(c2)O)O
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(O)c(c2)O
• InChI: InChI=1S/C10H7ClO4/c11-4-5-1-10(14)15-9-3-8(13)7(12)2-6(5)9/h1-3,12-13H,4H2
• InChIKey: MXYJYDJSJKEKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-6,7-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-6,7-dihydroxychromen-2-one
• Synonyms: 4-(Chloromethyl)-6,7-dihydroxy-2H-chromen-2-one; 4-Chloromethyl-6,7-dihydroxy-chromen-2-one

Database IDs

• CAS Number: 85029-91-0
• MDL Number: MFCD03987203
• PubChem SID: 162102801
• PubChem CID: 5417221

CALCULATED PROPERTIES

• Acid pKa: 7.822575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5473975
• LogD (pH = 7.4): 1.4113761
• Log P: 1.5494443
• Molar Refractivity: 54.6181 cm^3
• Polarizability: 20.681879 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180°C
• Partition Coefficient: 2.103
• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%; 95+%