2-(4-chloro-5-hydroxy-2-methylphenoxy)acetic acid

• ChemBase ID: 275614
• Molecular Formular: C9H9ClO4
• Molecular Mass: 216.61836
• Monoisotopic Mass: 216.01893645
• SMILES: c1c(c(cc(c1O)Cl)C)OCC(=O)O
• Canonical SMILES: Cc1cc(Cl)c(cc1OCC(=O)O)O
• InChI: InChI=1S/C9H9ClO4/c1-5-2-6(10)7(11)3-8(5)14-4-9(12)13/h2-3,11H,4H2,1H3,(H,12,13)
• InChIKey: BVDLJZXNQCPLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-5-hydroxy-2-methylphenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-5-hydroxy-2-methylphenoxyacetic acid
• Synonyms: 2-(4-chloro-5-hydroxy-2-methylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD19686233
• PubChem SID: 164331524
• PubChem CID: 54593777

CALCULATED PROPERTIES

• Acid pKa: 3.1077683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2566252
• LogD (pH = 7.4): -1.4023229
• Log P: 2.1074586
• Molar Refractivity: 50.4327 cm^3
• Polarizability: 19.58915 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.966

Product Information

• Purity: 95%