4-bromo-5-methylthiophene-2-carboxylic acid

• ChemBase ID: 283795
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: c1(sc(c(c1)Br)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c(s1)C)Br
• InChI: InChI=1S/C6H5BrO2S/c1-3-4(7)2-5(10-3)6(8)9/h2H,1H3,(H,8,9)
• InChIKey: JUPQMRVILHTCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01859873
• PubChem SID: 180669326
• PubChem CID: 818889

CALCULATED PROPERTIES

• Molar Refractivity: 42.8832 cm^3
• Polarizability: 16.220465 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.35694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8296332
• LogD (pH = 7.4): -0.45507935
• Log P: 2.9583235

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%