2-(2,6-dichlorophenyl)propanoic acid

• ChemBase ID: 267677
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: c1(C(C(=O)O)C)c(Cl)cccc1Cl
• Canonical SMILES: CC(c1c(Cl)cccc1Cl)C(=O)O
• InChI: InChI=1S/C9H8Cl2O2/c1-5(9(12)13)8-6(10)3-2-4-7(8)11/h2-5H,1H3,(H,12,13)
• InChIKey: RKKDBMSOQDOIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)propanoic acid
• IUPAC Traditional name: 2-(2,6-dichlorophenyl)propanoic acid
• Synonyms: 2-(2,6-dichlorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD11036862
• PubChem SID: 164323587
• PubChem CID: 11074870

CALCULATED PROPERTIES

• Acid pKa: 3.4571564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3292459
• LogD (pH = 7.4): -0.02567398
• Log P: 3.3620698
• Molar Refractivity: 51.5497 cm^3
• Polarizability: 20.193611 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.149

Product Information

• Purity: 95%