2-(2-chloro-5-methylphenoxy)propanoic acid

• ChemBase ID: 25668
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(OC(C(=O)O)C)c(ccc(c1)C)Cl
• Canonical SMILES: CC(C(=O)O)Oc1cc(C)ccc1Cl
• InChI: InChI=1S/C10H11ClO3/c1-6-3-4-8(11)9(5-6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
• InChIKey: FYAUPTBCTGCOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-5-methylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-chloro-5-methylphenoxy)propanoic acid
• Synonyms: 2-(2-Chloro-5-methylphenoxy)propanoic acid

Database IDs

• CAS Number: 30033-94-4
• MDL Number: MFCD03422211
• PubChem SID: 160988975
• PubChem CID: 3752204

CALCULATED PROPERTIES

• Acid pKa: 3.4580865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9478567
• LogD (pH = 7.4): -0.4076964
• Log P: 2.979788
• Molar Refractivity: 52.9457 cm^3
• Polarizability: 20.746178 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.001

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%