6-chloro-4-(chloromethyl)-7-ethyl-2H-chromen-2-one

• ChemBase ID: 234178
• Molecular Formular: C12H10Cl2O2
• Molecular Mass: 257.1126
• Monoisotopic Mass: 256.00578492
• SMILES: c12c(c(cc(=O)o1)CCl)cc(c(c2)CC)Cl
• Canonical SMILES: CCc1cc2oc(=O)cc(c2cc1Cl)CCl
• InChI: InChI=1S/C12H10Cl2O2/c1-2-7-3-11-9(5-10(7)14)8(6-13)4-12(15)16-11/h3-5H,2,6H2,1H3
• InChIKey: SFTPVODSICVDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(chloromethyl)-7-ethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-4-(chloromethyl)-7-ethylchromen-2-one
• Synonyms: 6-chloro-4-(chloromethyl)-7-ethyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD05263784
• PubChem SID: 164290088
• PubChem CID: 3682370

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7186096
• LogD (pH = 7.4): 3.7186096
• Log P: 3.7186096
• Molar Refractivity: 65.1033 cm^3
• Polarizability: 24.87154 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.715

Product Information

• Purity: 95%