2-(3-chlorophenoxy)-2-methylpropanoic acid

• ChemBase ID: 25714
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: C(C(=O)O)(Oc1cc(Cl)ccc1)(C)C
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-4-7(11)6-8/h3-6H,1-2H3,(H,12,13)
• InChIKey: PZBIVIXQLIVFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(3-chlorophenoxy)-2-methylpropanoic acid
• Synonyms: 2-(3-Chlorophenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 17413-73-9
• MDL Number: MFCD01695660
• PubChem SID: 160989021
• PubChem CID: 28529

CALCULATED PROPERTIES

• Acid pKa: 3.3732803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7860305
• LogD (pH = 7.4): -0.51038295
• Log P: 2.8991327
• Molar Refractivity: 52.6178 cm^3
• Polarizability: 20.80507 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.821

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%