2-(3,4-dichlorophenyl)-2-ethylbutanoic acid

• ChemBase ID: 270404
• Molecular Formular: C12H14Cl2O2
• Molecular Mass: 261.14436
• Monoisotopic Mass: 260.03708505
• SMILES: C(c1cc(c(cc1)Cl)Cl)(C(=O)O)(CC)CC
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)Cl)(C(=O)O)CC
• InChI: InChI=1S/C12H14Cl2O2/c1-3-12(4-2,11(15)16)8-5-6-9(13)10(14)7-8/h5-7H,3-4H2,1-2H3,(H,15,16)
• InChIKey: PRLURMLDJMDTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-2-ethylbutanoic acid
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-2-ethylbutanoic acid
• Synonyms: 2-(3,4-dichlorophenyl)-2-ethylbutanoic acid

Database IDs

• MDL Number: MFCD12774744
• PubChem SID: 164326314
• PubChem CID: 50987822

CALCULATED PROPERTIES

• Acid pKa: 3.851017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.154282
• LogD (pH = 7.4): 1.569013
• Log P: 4.8072214
• Molar Refractivity: 65.2527 cm^3
• Polarizability: 25.69246 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 4.486

Product Information

• Purity: 95%