6-tert-butyl-4-(chloromethyl)-2H-chromen-2-one

• ChemBase ID: 118624
• Molecular Formular: C14H15ClO2
• Molecular Mass: 250.7207
• Monoisotopic Mass: 250.0760574
• SMILES: c12c(cc(=O)oc1ccc(c2)C(C)(C)C)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C14H15ClO2/c1-14(2,3)10-4-5-12-11(7-10)9(8-15)6-13(16)17-12/h4-7H,8H2,1-3H3
• InChIKey: LDRHULNLHRCWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04165690
• PubChem SID: 162102613
• PubChem CID: 941230

CALCULATED PROPERTIES

• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7016313
• LogD (pH = 7.4): 3.7016313
• Log P: 3.7016313
• Molar Refractivity: 69.3222 cm^3
• Polarizability: 26.641846 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 4.183

Product Information

• Purity: 95+%