4-(chloromethyl)-6-hydroxy-2H-chromen-2-one

• ChemBase ID: 118660
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(O)cc2
• InChI: InChI=1S/C10H7ClO3/c11-5-6-3-10(13)14-9-2-1-7(12)4-8(6)9/h1-4,12H,5H2
• InChIKey: WGJIFHRBMQMSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-6-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-6-hydroxychromen-2-one
• Synonyms: 4-(Chloromethyl)-6-hydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD04180739
• PubChem SID: 162099196
• PubChem CID: 943887

CALCULATED PROPERTIES

• Acid pKa: 9.3576565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8529497
• LogD (pH = 7.4): 1.8482765
• Log P: 1.8530096
• Molar Refractivity: 52.6372 cm^3
• Polarizability: 20.01761 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.376

Product Information

• Purity: 95+%