8-(4-chlorophenoxy)-2-methylideneoctanoic acid

• ChemBase ID: 164491
• Molecular Formular: C15H19ClO3
• Molecular Mass: 282.76256
• Monoisotopic Mass: 282.10227215
• SMILES: c1c(ccc(c1)OCCCCCCC(=C)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)OCCCCCCC(=C)C(=O)O
• InChI: InChI=1S/C15H19ClO3/c1-12(15(17)18)6-4-2-3-5-11-19-14-9-7-13(16)8-10-14/h7-10H,1-6,11H2,(H,17,18)
• InChIKey: ZUXFCNVLSFLFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chlorophenoxy)-2-methylideneoctanoic acid
• IUPAC Traditional name: 8-(4-chlorophenoxy)-2-methylideneoctanoic acid
• Synonyms: 8-(4-Chlorophenoxy)-2-methyleneoctanoic Acid; 8-(4-Chlorophenoxy)-2-methylenoctanoic Acid

Database IDs

• CAS Number: 124083-17-6
• PubChem SID: 162258626
• PubChem CID: 4206945

CALCULATED PROPERTIES

• Acid pKa: 4.657313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7527702
• LogD (pH = 7.4): 1.9751116
• Log P: 4.6528587
• Molar Refractivity: 75.6469 cm^3
• Polarizability: 29.714962 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 65-68°C