3-(2,6-dichlorophenyl)propanoic acid

• ChemBase ID: 7857
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: c1ccc(c(c1Cl)CCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H8Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: IDEOVPXKPDUXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)propanoic acid
• Synonyms: 3-(2,6-Dichlorophenyl)propionic acid

Database IDs

• CAS Number: 51656-68-9
• MDL Number: MFCD01310807
• PubChem SID: 160971164
• PubChem CID: 2758192

CALCULATED PROPERTIES

• Acid pKa: 3.5860736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3548629
• LogD (pH = 7.4): -0.08419654
• Log P: 3.263652
• Molar Refractivity: 51.5762 cm^3
• Polarizability: 20.192535 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%