(2E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 260725
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: C(=C\C(=O)O)/c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1/C=C/C(=O)O)Cl
• InChI: InChI=1S/C10H9ClO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+
• InChIKey: NKLWZACBNHDQFZ-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD02628395
• PubChem SID: 164316635
• PubChem CID: 23094802

CALCULATED PROPERTIES

• Acid pKa: 3.6948268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77865523
• LogD (pH = 7.4): -0.72509044
• Log P: 2.5824597
• Molar Refractivity: 54.3279 cm^3
• Polarizability: 20.617464 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.011

Product Information

• Purity: 95%