4-(chloromethyl)-5,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 113502
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: c1(c2c(oc(=O)c1)cc(cc2C)C)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1c(C)cc(c2)C
• InChI: InChI=1S/C12H11ClO2/c1-7-3-8(2)12-9(6-13)5-11(14)15-10(12)4-7/h3-5H,6H2,1-2H3
• InChIKey: UAHMLRJDORGFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-5,7-dimethylchromen-2-one
• Synonyms: 4-(Chloromethyl)-5,7-dimethyl-2H-chromen-2-one

Database IDs

• CAS Number: 41295-58-3
• MDL Number: MFCD03664464
• PubChem SID: 162098834
• PubChem CID: 940069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1834178
• LogD (pH = 7.4): 3.1834178
• Log P: 3.1834178
• Molar Refractivity: 60.7387 cm^3
• Polarizability: 22.892956 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.315

Product Information

• Purity: 95+%