4-(chloromethyl)-6-(propan-2-yl)-2H-chromen-2-one

• ChemBase ID: 118655
• Molecular Formular: C13H13ClO2
• Molecular Mass: 236.69412
• Monoisotopic Mass: 236.06040734
• SMILES: c12c(cc(=O)oc1ccc(c2)C(C)C)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(cc2)C(C)C
• InChI: InChI=1S/C13H13ClO2/c1-8(2)9-3-4-12-11(5-9)10(7-14)6-13(15)16-12/h3-6,8H,7H2,1-2H3
• InChIKey: CACWJXMMNAZKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-6-(propan-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-6-isopropylchromen-2-one
• Synonyms: 4-(Chloromethyl)-6-isopropyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD04181370
• PubChem SID: 162102620
• PubChem CID: 944001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4015841
• LogD (pH = 7.4): 3.4015841
• Log P: 3.4015841
• Molar Refractivity: 64.8471 cm^3
• Polarizability: 24.80391 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.827

Product Information

• Purity: 95+%