2-(4-chloro-3-ethylphenoxy)acetic acid

• ChemBase ID: 257577
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(c(ccc(c1)OCC(=O)O)Cl)CC
• Canonical SMILES: CCc1cc(OCC(=O)O)ccc1Cl
• InChI: InChI=1S/C10H11ClO3/c1-2-7-5-8(3-4-9(7)11)14-6-10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
• InChIKey: VZVWRUYGCCOFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-ethylphenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-3-ethylphenoxyacetic acid
• Synonyms: (4-chloro-3-ethylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD08442841
• PubChem SID: 164313487
• PubChem CID: 16769634

CALCULATED PROPERTIES

• Acid pKa: 3.501922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8657658
• LogD (pH = 7.4): -0.51921797
• Log P: 2.8555925
• Molar Refractivity: 53.0528 cm^3
• Polarizability: 20.723337 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.231

Product Information

• Purity: 95%