4-(chloromethyl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one

• ChemBase ID: 118658
• Molecular Formular: C13H11ClO2
• Molecular Mass: 234.67824
• Monoisotopic Mass: 234.04475727
• SMILES: c12c(c(cc(=O)o1)CCl)cc1c(c2)CCC1
• Canonical SMILES: ClCc1cc(=O)oc2c1cc1CCCc1c2
• InChI: InChI=1S/C13H11ClO2/c14-7-10-6-13(15)16-12-5-9-3-1-2-8(9)4-11(10)12/h4-6H,1-3,7H2
• InChIKey: CLYZMBMCOYONIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-6H,7H,8H-cyclopenta[g]chromen-2-one
• Synonyms: 4-(Chloromethyl)-7,8-dihydrocyclopenta[g]chromen-2(6H)-one; 8-Chloromethyl-2,3-dihydro-1H-5-oxa-cyclopenta[b]naphthalen-6-one

Database IDs

• MDL Number: MFCD03982029
• PubChem SID: 162098491
• PubChem CID: 941274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1642604
• LogD (pH = 7.4): 3.1642604
• Log P: 3.1642604
• Molar Refractivity: 63.5375 cm^3
• Polarizability: 24.005548 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Partition Coefficient: 3.329
• Hydrophobicity(logP): 2.987

Product Information

• Purity: 95%; 95+%