ethyl 2-(trifluoromethyl)-2H-chromene-3-carboxylate

• ChemBase ID: 43457
• Molecular Formular: C13H11F3O3
• Molecular Mass: 272.2198496
• Monoisotopic Mass: 272.06602887
• SMILES: C1(=Cc2c(OC1C(F)(F)F)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=Cc2ccccc2OC1C(F)(F)F
• InChI: InChI=1S/C13H11F3O3/c1-2-18-12(17)9-7-8-5-3-4-6-10(8)19-11(9)13(14,15)16/h3-7,11H,2H2,1H3
• InChIKey: OROLCVQVANZPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025899
• PubChem SID: 162048220
• PubChem CID: 21883592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.36267
• LogD (pH = 7.4): 3.36267
• Log P: 3.36267
• Molar Refractivity: 62.0316 cm^3
• Polarizability: 23.139803 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%