4-bromo-2-formylphenyl 2,6-difluorobenzoate

• ChemBase ID: 95571
• Molecular Formular: C14H7BrF2O3
• Molecular Mass: 341.1043864
• Monoisotopic Mass: 339.95466252
• SMILES: O(c1c(cc(cc1)Br)C=O)C(=O)c1c(cccc1F)F
• Canonical SMILES: O=Cc1cc(Br)ccc1OC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C14H7BrF2O3/c15-9-4-5-12(8(6-9)7-18)20-14(19)13-10(16)2-1-3-11(13)17/h1-7H
• InChIKey: JFTRVCCKOIXJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-formylphenyl 2,6-difluorobenzoate
• IUPAC Traditional name: 4-bromo-2-formylphenyl 2,6-difluorobenzoate
• Synonyms: 4-bromo-2-formylphenyl 2,6-difluorobenzoate

Database IDs

• MDL Number: MFCD00119668
• PubChem SID: 162082220
• PubChem CID: 2780006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.40134
• LogD (pH = 7.4): 4.40134
• Log P: 4.40134
• Molar Refractivity: 72.5005 cm^3
• Polarizability: 26.826303 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true