2-methyl-2-(thiophen-2-yl)propanoic acid

• ChemBase ID: 50493
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: C(c1sccc1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1cccs1)(C)C
• InChI: InChI=1S/C8H10O2S/c1-8(2,7(9)10)6-4-3-5-11-6/h3-5H,1-2H3,(H,9,10)
• InChIKey: QBXCXYLPNGWZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(thiophen-2-yl)propanoic acid
• Synonyms: 2-Methyl-2-(2-thienyl)propanoic acid; 2-methyl-2-(thiophen-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD13563034
• PubChem SID: 162055256
• PubChem CID: 19084934

CALCULATED PROPERTIES

• Acid pKa: 4.707119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.765918
• LogD (pH = 7.4): -0.0118197715
• Log P: 2.6228762
• Molar Refractivity: 43.331 cm^3
• Polarizability: 16.89096 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.768

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%