(2E)-3-[4-(3-fluoropropoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 40285
• Molecular Formular: C12H13FO3
• Molecular Mass: 224.2282232
• Monoisotopic Mass: 224.0848725
• SMILES: C(=O)(/C=C/c1ccc(cc1)OCCCF)O
• Canonical SMILES: FCCCOc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C12H13FO3/c13-8-1-9-16-11-5-2-10(3-6-11)4-7-12(14)15/h2-7H,1,8-9H2,(H,14,15)/b7-4+
• InChIKey: OYMMKASGSUZMPT-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 695186-85-7
• MDL Number: MFCD02082811
• PubChem SID: 162045048
• PubChem CID: 5709634

CALCULATED PROPERTIES

• Acid pKa: 3.9561203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6877114
• LogD (pH = 7.4): -0.9443305
• Log P: 2.2393644
• Molar Refractivity: 58.9887 cm^3
• Polarizability: 22.123377 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

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

Product Information

• Purity: >95%