2-(2,5-dichlorophenoxy)acetic acid

• ChemBase ID: 25663
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: c1(cc(ccc1Cl)Cl)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H6Cl2O3/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: YVPLLFUCNGVUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorophenoxy)acetic acid
• IUPAC Traditional name: 2,5-dichlorophenoxyacetic acid
• Synonyms: (2,5-Dichlorophenoxy)acetic acid

Database IDs

• CAS Number: 582-54-7
• MDL Number: MFCD02127529
• PubChem SID: 160988970
• PubChem CID: 68492

CALCULATED PROPERTIES

• Acid pKa: 2.812053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12874912
• LogD (pH = 7.4): -0.99144155
• Log P: 2.5016472
• Molar Refractivity: 48.2154 cm^3
• Polarizability: 19.132814 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Partition Coefficient: 2.586
• Hydrophobicity(logP): 2.735

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%