3-[2-(4-bromo-2-fluorophenoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 40511
• Molecular Formular: C15H10BrFO3
• Molecular Mass: 337.1405032
• Monoisotopic Mass: 335.9797344
• SMILES: O(c1c(cc(cc1)Br)F)c1c(/C=C/C(=O)O)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Oc1ccc(cc1F)Br
• InChI: InChI=1S/C15H10BrFO3/c16-11-6-7-14(12(17)9-11)20-13-4-2-1-3-10(13)5-8-15(18)19/h1-9H,(H,18,19)/b8-5+
• InChIKey: VDHMQMOFCCSGMC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-bromo-2-fluorophenoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(4-bromo-2-fluorophenoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-(4-bromo-2-fluorophenoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(4-bromo-2-fluorophenoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[2-(4-Bromo-2-fluorophenoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD01814603
• PubChem SID: 162045274
• PubChem CID: 5399143

CALCULATED PROPERTIES

• Acid pKa: 3.6117668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6638224
• LogD (pH = 7.4): 1.2089309
• Log P: 4.547828
• Molar Refractivity: 77.1399 cm^3
• Polarizability: 29.064823 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221 °C; 219-221°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%