4-(chloromethyl)-2H-benzo[h]chromen-2-one

• ChemBase ID: 118654
• Molecular Formular: C14H9ClO2
• Molecular Mass: 244.67306
• Monoisotopic Mass: 244.02910721
• SMILES: c12c(c(cc(=O)o1)CCl)ccc1c2cccc1
• Canonical SMILES: ClCc1cc(=O)oc2c1ccc1c2cccc1
• InChI: InChI=1S/C14H9ClO2/c15-8-10-7-13(16)17-14-11-4-2-1-3-9(11)5-6-12(10)14/h1-7H,8H2
• InChIKey: ZKKZXZILYDCFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2H-benzo[h]chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)benzo[h]chromen-2-one
• Synonyms: 4-(Chloromethyl)-2H-benzo[h]chromen-2-one

Database IDs

• CAS Number: 41321-76-0
• MDL Number: MFCD03030073
• PubChem SID: 162098618
• PubChem CID: 942852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1460516
• LogD (pH = 7.4): 3.1460516
• Log P: 3.1460516
• Molar Refractivity: 67.1065 cm^3
• Polarizability: 26.861925 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.867

Product Information

• Purity: 95+%