1-(chloromethyl)-3H-benzo[f]chromen-3-one

• ChemBase ID: 113501
• Molecular Formular: C14H9ClO2
• Molecular Mass: 244.67306
• Monoisotopic Mass: 244.02910721
• SMILES: c1(c2c(oc(=O)c1)ccc1c2cccc1)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1c1ccccc1cc2
• InChI: InChI=1S/C14H9ClO2/c15-8-10-7-13(16)17-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-7H,8H2
• InChIKey: ZPGVCNAZYMUWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3H-benzo[f]chromen-3-one
• IUPAC Traditional name: 1-(chloromethyl)benzo[f]chromen-3-one
• Synonyms: 1-(Chloromethyl)-3H-benzo[f]chromen-3-one; 1-Chloromethyl-benzo[f]chromen-3-one

Database IDs

• CAS Number: 41295-62-9
• MDL Number: MFCD03664491
• PubChem SID: 162098551
• PubChem CID: 940081

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: 26.859226 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120°C
• Partition Coefficient: 3.867
• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%; 95+%