4-bromo-5-propylthiophene-2-carboxylic acid

• ChemBase ID: 25749
• Molecular Formular: C8H9BrO2S
• Molecular Mass: 249.12486
• Monoisotopic Mass: 247.95066253
• SMILES: c1(sc(c(c1)Br)CCC)C(=O)O
• Canonical SMILES: CCCc1sc(cc1Br)C(=O)O
• InChI: InChI=1S/C8H9BrO2S/c1-2-3-6-5(9)4-7(12-6)8(10)11/h4H,2-3H2,1H3,(H,10,11)
• InChIKey: WMBFFUJISNVJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-propylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-propylthiophene-2-carboxylic acid
• Synonyms: 4-Bromo-5-propylthiophene-2-carboxylic acid

Database IDs

• CAS Number: 869951-15-5
• MDL Number: MFCD03422296
• PubChem SID: 160989056
• PubChem CID: 3843134

CALCULATED PROPERTIES

• Acid pKa: 3.3539805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7159493
• LogD (pH = 7.4): 0.4333658
• Log P: 3.8474607
• Molar Refractivity: 52.0082 cm^3
• Polarizability: 19.794071 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.126

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%