2-(2-chlorophenoxy)propanoic acid

• ChemBase ID: 21737
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: C(=O)(C(Oc1c(Cl)cccc1)C)O
• Canonical SMILES: OC(=O)C(Oc1ccccc1Cl)C
• InChI: InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)
• InChIKey: ZGWNXHRVUJVMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-chlorophenoxy)propanoic acid
• Synonyms: 2-(2-Chlorophenoxy)propanoic acid; 2-(2-chlorophenoxy)propionic acid

Database IDs

• CAS Number: 25140-86-7
• MDL Number: MFCD00002644
• PubChem SID: 160985044
• PubChem CID: 72862

CALCULATED PROPERTIES

• Acid pKa: 3.2731514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25806347
• LogD (pH = 7.4): -0.96528345
• Log P: 2.4663668
• Molar Refractivity: 47.9045 cm^3
• Polarizability: 18.996233 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.502

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%