4-(chloromethyl)-2H,6H,7H,8H,9H-cyclohexa[g]chromen-2-one

• ChemBase ID: 118650
• Molecular Formular: C14H13ClO2
• Molecular Mass: 248.70482
• Monoisotopic Mass: 248.06040734
• SMILES: c12c(c(cc(=O)o1)CCl)cc1c(c2)CCCC1
• Canonical SMILES: ClCc1cc(=O)oc2c1cc1CCCCc1c2
• InChI: InChI=1S/C14H13ClO2/c15-8-11-7-14(16)17-13-6-10-4-2-1-3-9(10)5-12(11)13/h5-7H,1-4,8H2
• InChIKey: AGZIJOCDAWDYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2H,6H,7H,8H,9H-cyclohexa[g]chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-6H,7H,8H,9H-cyclohexa[g]chromen-2-one
• Synonyms: 4-(Chloromethyl)-6,7,8,9-tetrahydro-2H-benzo[g]chromen-2-one

Database IDs

• MDL Number: MFCD04159162
• PubChem SID: 162098093
• PubChem CID: 939352

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.608829
• LogD (pH = 7.4): 3.608829
• Log P: 3.608829
• Molar Refractivity: 68.1385 cm^3
• Polarizability: 25.84239 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.771

Product Information

• Purity: 95+%