4-(4-chloro-3-methylphenoxy)butanoic acid

• ChemBase ID: 17945
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(cc(c(cc1)Cl)C)OCCCC(=O)O
• Canonical SMILES: OC(=O)CCCOc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C11H13ClO3/c1-8-7-9(4-5-10(8)12)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
• InChIKey: PHYYXFKRVUCUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-methylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-chloro-3-methylphenoxy)butanoic acid
• Synonyms: 4-(4-Chloro-3-methyl-phenoxy)-butyric acid

Database IDs

• CAS Number: 23609-99-6
• MDL Number: MFCD00021779
• PubChem SID: 160981252
• PubChem CID: 32028

CALCULATED PROPERTIES

• Acid pKa: 4.0610685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4857516
• LogD (pH = 7.4): -0.18630426
• Log P: 2.936698
• Molar Refractivity: 57.9062 cm^3
• Polarizability: 22.55192 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.39

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%