2-(3,5-dichlorophenoxy)acetic acid

• ChemBase ID: 284389
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: C(=O)(COc1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: OC(=O)COc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H6Cl2O3/c9-5-1-6(10)3-7(2-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: LXWGIMHMQOCPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenoxy)acetic acid
• IUPAC Traditional name: 3,5-dichlorophenoxyacetic acid
• Synonyms: 2-(3,5-dichlorophenoxy)acetic acid

Database IDs

• MDL Number: MFCD04037337
• PubChem SID: 180669920
• PubChem CID: 11484

CALCULATED PROPERTIES

• Acid pKa: 2.8082376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13207453
• LogD (pH = 7.4): -0.9917469
• Log P: 2.5016472
• Molar Refractivity: 48.2154 cm^3
• Polarizability: 19.122255 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.965

Product Information

• Purity: 95%