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

• ChemBase ID: 18875
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(OCC(=O)O)c(ccc(c1)C)Cl
• Canonical SMILES: Cc1cc(OCC(=O)O)c(cc1)Cl
• InChI: InChI=1S/C9H9ClO3/c1-6-2-3-7(10)8(4-6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: JEJIBWJTYHKGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-5-methylphenoxy)acetic acid
• IUPAC Traditional name: 2-chloro-5-methylphenoxyacetic acid
• Synonyms: (2-chloro-5-methylphenoxy)acetic acid; (2-Chloro-5-methyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 1556-00-9
• MDL Number: MFCD03422200
• PubChem SID: 160982182
• PubChem CID: 2060563

CALCULATED PROPERTIES

• Acid pKa: 3.3560843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2815178
• LogD (pH = 7.4): -1.0025795
• Log P: 2.4110239
• Molar Refractivity: 48.4518 cm^3
• Polarizability: 18.920818 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.472

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%