ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

• ChemBase ID: 43463
• Molecular Formular: C13H9Cl2F3O3
• Molecular Mass: 341.1099696
• Monoisotopic Mass: 339.98808417
• SMILES: C1(=Cc2c(OC1C(F)(F)F)c(cc(c2)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=Cc2cc(Cl)cc(c2OC1C(F)(F)F)Cl
• InChI: InChI=1S/C13H9Cl2F3O3/c1-2-20-12(19)8-4-6-3-7(14)5-9(15)10(6)21-11(8)13(16,17)18/h3-5,11H,2H2,1H3
• InChIKey: LYTSKLUKUQXMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• Synonyms: Ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

Database IDs

• MDL Number: MFCD12025902
• PubChem SID: 162048226
• PubChem CID: 20601614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5707593
• LogD (pH = 7.4): 4.5707593
• Log P: 4.5707593
• Molar Refractivity: 71.6412 cm^3
• Polarizability: 27.130901 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%