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

• ChemBase ID: 118627
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(CC)cc2
• InChI: InChI=1S/C12H11ClO2/c1-2-8-3-4-11-10(5-8)9(7-13)6-12(14)15-11/h3-6H,2,7H2,1H3
• InChIKey: PVZSYMGPRXJWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 637751-75-8
• MDL Number: MFCD04183932
• PubChem SID: 162098614
• PubChem CID: 944423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.114565
• LogD (pH = 7.4): 3.114565
• Log P: 3.114565
• Molar Refractivity: 60.2985 cm^3
• Polarizability: 22.967117 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.457

Product Information

• Purity: 95+%