2-(4-chloro-3-methylphenoxy)propanoic acid

• ChemBase ID: 25684
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: C(=O)(C(Oc1cc(c(cc1)Cl)C)C)O
• Canonical SMILES: OC(=O)C(Oc1ccc(c(c1)C)Cl)C
• InChI: InChI=1S/C10H11ClO3/c1-6-5-8(3-4-9(6)11)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
• InChIKey: DRKJHOSTQZAYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-chloro-3-methylphenoxy)propanoic acid
• Synonyms: 2-(4-Chloro-3-methylphenoxy)propanoic acid

Database IDs

• CAS Number: 777-54-8
• MDL Number: MFCD01695649
• PubChem SID: 160988991
• PubChem CID: 120799

CALCULATED PROPERTIES

• Acid pKa: 3.4644325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9539467
• LogD (pH = 7.4): -0.40591758
• Log P: 2.979788
• Molar Refractivity: 52.9457 cm^3
• Polarizability: 20.723463 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.231

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%