ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

• ChemBase ID: 43460
• Molecular Formular: C13H10ClF3O3
• Molecular Mass: 306.6649096
• Monoisotopic Mass: 306.02705652
• SMILES: C1(=Cc2c(OC1C(F)(F)F)ccc(c2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=Cc2cc(Cl)ccc2OC1C(F)(F)F
• InChI: InChI=1S/C13H10ClF3O3/c1-2-19-12(18)9-6-7-5-8(14)3-4-10(7)20-11(9)13(15,16)17/h3-6,11H,2H2,1H3
• InChIKey: YNUXNUIXJWXLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 215123-85-6
• MDL Number: MFCD12025900
• PubChem SID: 162048223
• PubChem CID: 15458898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9667146
• LogD (pH = 7.4): 3.9667146
• Log P: 3.9667146
• Molar Refractivity: 66.8364 cm^3
• Polarizability: 25.117493 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%