8-(chloromethyl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 118653
• Molecular Formular: C11H7ClO4
• Molecular Mass: 238.62388
• Monoisotopic Mass: 238.00328638
• SMILES: c12c(c(cc(=O)o1)CCl)cc1c(c2)OCO1
• Canonical SMILES: ClCc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C11H7ClO4/c12-4-6-1-11(13)16-8-3-10-9(2-7(6)8)14-5-15-10/h1-3H,4-5H2
• InChIKey: FJKWIQFDJAQEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chloromethyl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-(chloromethyl)-2H-[1,3]dioxolo[4,5-g]chromen-6-one
• Synonyms: 8-(Chloromethyl)-6H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• MDL Number: MFCD03848131
• PubChem SID: 162099195
• PubChem CID: 907277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7798084
• LogD (pH = 7.4): 1.7798084
• Log P: 1.7798084
• Molar Refractivity: 56.4232 cm^3
• Polarizability: 21.928768 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.389

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds