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

• ChemBase ID: 40507
• Molecular Formular: C15H10ClFO3
• Molecular Mass: 292.6895032
• Monoisotopic Mass: 292.03025008
• SMILES: C(=C\C(=O)O)/c1c(Oc2cc(c(cc2)Cl)F)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Oc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H10ClFO3/c16-12-7-6-11(9-13(12)17)20-14-4-2-1-3-10(14)5-8-15(18)19/h1-9H,(H,18,19)/b8-5+
• InChIKey: MUBWGYNEVHIYJB-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid
• Synonyms: (E)-3-[2-(4-Chloro-3-fluorophenoxy)phenyl]acrylic acid; (2E)-3-[2-(4-Chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid; trans-2-(4-Chloro-3-fluorophenoxy)cinnamic acid; 3-[2-(4-Chloro-3-fluorophenoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD02091010; MFCD01814602
• PubChem SID: 162045270
• PubChem CID: 5399141

CALCULATED PROPERTIES

• Acid pKa: 3.581934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.470339
• LogD (pH = 7.4): 1.0338612
• Log P: 4.38312
• Molar Refractivity: 74.3219 cm^3
• Polarizability: 28.12443 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

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

Product Information

• Purity: >95%