5-tert-butylthiophene-2-carboxylic acid

• ChemBase ID: 73558
• Molecular Formular: C9H12O2S
• Molecular Mass: 184.25538
• Monoisotopic Mass: 184.05580062
• SMILES: s1c(ccc1C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)C(C)(C)C
• InChI: InChI=1S/C9H12O2S/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)
• InChIKey: BJDXNKJQTLSJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-tert-butylthiophene-2-carboxylic acid
• Synonyms: 5-tert-butylthiophene-2-carboxylic acid; 5-(tert-Butyl)-2-carboxythiophene; 5-(tert-Butyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 29212-25-7
• MDL Number: MFCD01566583
• PubChem SID: 162038477
• PubChem CID: 458349

CALCULATED PROPERTIES

• Acid pKa: 3.3673692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1024624
• LogD (pH = 7.4): -0.18972893
• Log P: 3.2212057
• Molar Refractivity: 48.6541 cm^3
• Polarizability: 18.640356 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C; 126-128°C
• Hydrophobicity(logP): 3.475

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%