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

• ChemBase ID: 35944
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: c1(ccc2c(c1)c(cc(=O)o2)CCl)OC
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(OC)cc2
• InChI: InChI=1S/C11H9ClO3/c1-14-8-2-3-10-9(5-8)7(6-12)4-11(13)15-10/h2-5H,6H2,1H3
• InChIKey: MFJWEHXWXYXYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08696658
• PubChem SID: 160999251
• PubChem CID: 15184936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9989036
• LogD (pH = 7.4): 1.9989036
• Log P: 1.9989036
• Molar Refractivity: 57.1195 cm^3
• Polarizability: 21.914722 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds