2-(3-chlorophenoxy)-3-methylbutanoic acid

• ChemBase ID: 246149
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: C(=O)(C(Oc1cc(Cl)ccc1)C(C)C)O
• Canonical SMILES: CC(C(C(=O)O)Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C11H13ClO3/c1-7(2)10(11(13)14)15-9-5-3-4-8(12)6-9/h3-7,10H,1-2H3,(H,13,14)
• InChIKey: ZXBVQYOLEDJCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11127004
• PubChem SID: 164302059
• PubChem CID: 43176178

CALCULATED PROPERTIES

• Acid pKa: 3.5454342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4059078
• LogD (pH = 7.4): -0.0074505103
• Log P: 3.353862
• Molar Refractivity: 56.9001 cm^3
• Polarizability: 22.633936 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.44

Product Information

• Purity: 95%