3,4-diethylbenzoic acid

• ChemBase ID: 246945
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(c1cc(c(cc1)CC)CC)O
• Canonical SMILES: CCc1cc(ccc1CC)C(=O)O
• InChI: InChI=1S/C11H14O2/c1-3-8-5-6-10(11(12)13)7-9(8)4-2/h5-7H,3-4H2,1-2H3,(H,12,13)
• InChIKey: FIUWNZQAIGJKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethylbenzoic acid
• IUPAC Traditional name: 3,4-diethylbenzoic acid
• Synonyms: 3,4-diethylbenzoic acid

Database IDs

• MDL Number: MFCD20644292
• PubChem SID: 164302855
• PubChem CID: 20267042

CALCULATED PROPERTIES

• Polarizability: 19.85878 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.2465982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2721212
• LogD (pH = 7.4): 0.5455931
• Log P: 3.5468087
• Molar Refractivity: 52.5986 cm^3

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 3.891

Product Information

• Purity: 95%