4-bromo-5-ethylthiophene-2-carboxylic acid

• ChemBase ID: 25748
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: c1(sc(c(c1)Br)CC)C(=O)O
• Canonical SMILES: CCc1sc(cc1Br)C(=O)O
• InChI: InChI=1S/C7H7BrO2S/c1-2-5-4(8)3-6(11-5)7(9)10/h3H,2H2,1H3,(H,9,10)
• InChIKey: IRDAEUDNKBRCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40477-61-0
• MDL Number: MFCD03422295
• PubChem SID: 160989055
• PubChem CID: 3766372

CALCULATED PROPERTIES

• Acid pKa: 3.3546476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2720165
• LogD (pH = 7.4): -0.011047153
• Log P: 3.402892
• Molar Refractivity: 47.4072 cm^3
• Polarizability: 18.003094 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.597

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%