(2E)-3-[5-chloro-2-(prop-2-yn-1-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 39799
• Molecular Formular: C12H9ClO3
• Molecular Mass: 236.65106
• Monoisotopic Mass: 236.02402183
• SMILES: C(=C\C(=O)O)/c1c(ccc(c1)Cl)OCC#C
• Canonical SMILES: C#CCOc1ccc(cc1/C=C/C(=O)O)Cl
• InChI: InChI=1S/C12H9ClO3/c1-2-7-16-11-5-4-10(13)8-9(11)3-6-12(14)15/h1,3-6,8H,7H2,(H,14,15)/b6-3+
• InChIKey: FKNUNBVXYRLGMY-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-chloro-2-(prop-2-yn-1-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-chloro-2-(prop-2-yn-1-yloxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[5-Chloro-2-(2-propynyloxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD03001216
• PubChem SID: 161003106
• PubChem CID: 5706779

CALCULATED PROPERTIES

• Acid pKa: 3.668408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9812188
• LogD (pH = 7.4): -0.50738347
• Log P: 2.8105428
• Molar Refractivity: 61.9081 cm^3
• Polarizability: 23.193634 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 158 °C; 155-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%