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

• ChemBase ID: 43461
• Molecular Formular: C13H10BrF3O3
• Molecular Mass: 351.1159096
• Monoisotopic Mass: 349.97654084
• SMILES: C1(=Cc2c(OC1C(F)(F)F)ccc(c2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=Cc2cc(Br)ccc2OC1C(F)(F)F
• InChI: InChI=1S/C13H10BrF3O3/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: KCIRVZYXBZXZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025901
• PubChem SID: 162048224
• PubChem CID: 45588246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1314225
• LogD (pH = 7.4): 4.1314225
• Log P: 4.1314225
• Molar Refractivity: 69.6544 cm^3
• Polarizability: 26.228039 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%