2-(2,5-dichlorophenoxy)butanoic acid

• ChemBase ID: 25695
• Molecular Formular: C10H10Cl2O3
• Molecular Mass: 249.0906
• Monoisotopic Mass: 248.00069954
• SMILES: c1(OC(C(=O)O)CC)cc(ccc1Cl)Cl
• Canonical SMILES: CCC(C(=O)O)Oc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C10H10Cl2O3/c1-2-8(10(13)14)15-9-5-6(11)3-4-7(9)12/h3-5,8H,2H2,1H3,(H,13,14)
• InChIKey: MXEFDHYPAAYIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorophenoxy)butanoic acid
• IUPAC Traditional name: 2-(2,5-dichlorophenoxy)butanoic acid
• Synonyms: 2-(2,5-Dichlorophenoxy)butanoic acid

Database IDs

• MDL Number: MFCD03422247
• PubChem SID: 160989002
• PubChem CID: 19619675

CALCULATED PROPERTIES

• Acid pKa: 3.110508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2320502
• LogD (pH = 7.4): 0.13302706
• Log P: 3.592934
• Molar Refractivity: 57.2333 cm^3
• Polarizability: 22.76365 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false