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

• ChemBase ID: 40272
• Molecular Formular: C15H10Cl2O3
• Molecular Mass: 309.1441
• Monoisotopic Mass: 308.00069954
• SMILES: O(c1c(cc(cc1)Cl)Cl)c1c(/C=C/C(=O)O)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H10Cl2O3/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: WJSWWRWWSHTCGS-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[2-(2,4-Dichlorophenoxy)phenyl]acrylic acid

Database IDs

• CAS Number: 86308-90-9
• MDL Number: MFCD01568771
• PubChem SID: 162045035
• PubChem CID: 5399134

CALCULATED PROPERTIES

• Acid pKa: 3.567628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.917891
• LogD (pH = 7.4): 1.4903986
• Log P: 4.844463
• Molar Refractivity: 78.9103 cm^3
• Polarizability: 30.309181 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229 °C; 227-229°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%