(2E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid

• ChemBase ID: 40958
• Molecular Formular: C15H10ClNO5
• Molecular Mass: 319.6966
• Monoisotopic Mass: 319.02475011
• SMILES: c1c(Oc2cc(Cl)ccc2)c(cc(c1)/C=C/C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Oc1cccc(c1)Cl
• InChI: InChI=1S/C15H10ClNO5/c16-11-2-1-3-12(9-11)22-14-6-4-10(5-7-15(18)19)8-13(14)17(20)21/h1-9H,(H,18,19)/b7-5+
• InChIKey: NWHKGGPZULUXDA-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid
• Synonyms: 3-[4-(3-Chlorophenoxy)-3-nitrophenyl]acrylic acid

Database IDs

• MDL Number: MFCD00138698
• PubChem SID: 162045721
• PubChem CID: 5399154

CALCULATED PROPERTIES

• Acid pKa: 2.7724998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5157129
• LogD (pH = 7.4): 0.68426514
• Log P: 4.1804023
• Molar Refractivity: 81.4302 cm^3
• Polarizability: 30.33856 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 165 °C; 164-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%