(2Z)-3-(4-chlorophenyl)-2-(4-iodophenyl)prop-2-enoic acid

• ChemBase ID: 28423
• Molecular Formular: C15H10ClIO2
• Molecular Mass: 384.59617
• Monoisotopic Mass: 383.94140524
• SMILES: C(=C\c1ccc(Cl)cc1)(\C(=O)O)/c1ccc(cc1)I
• Canonical SMILES: Clc1ccc(cc1)/C=C(/c1ccc(cc1)I)\C(=O)O
• InChI: InChI=1S/C15H10ClIO2/c16-12-5-1-10(2-6-12)9-14(15(18)19)11-3-7-13(17)8-4-11/h1-9H,(H,18,19)/b14-9-
• InChIKey: VIACNOMAKCIAAP-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(4-chlorophenyl)-2-(4-iodophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(4-chlorophenyl)-2-(4-iodophenyl)prop-2-enoic acid
• Synonyms: (2Z)-3-(4-Chlorophenyl)-2-(4-iodophenyl)-acrylic acid

Database IDs

• MDL Number: MFCD09037220
• PubChem SID: 160991730
• PubChem CID: 17607379

CALCULATED PROPERTIES

• Acid pKa: 2.70776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6172576
• LogD (pH = 7.4): 1.83656
• Log P: 5.3371634
• Molar Refractivity: 85.6793 cm^3
• Polarizability: 32.822067 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false