3,5-dibromothiophene-2-carboxylic acid

• ChemBase ID: 51930
• Molecular Formular: C5H2Br2O2S
• Molecular Mass: 285.94118
• Monoisotopic Mass: 283.8142243
• SMILES: c1c(c(sc1Br)C(=O)O)Br
• Canonical SMILES: Brc1cc(c(s1)C(=O)O)Br
• InChI: InChI=1S/C5H2Br2O2S/c6-2-1-3(7)10-4(2)5(8)9/h1H,(H,8,9)
• InChIKey: YWOSIPRAZKDEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromothiophene-2-carboxylic acid
• IUPAC Traditional name: 3,5-dibromothiophene-2-carboxylic acid
• Synonyms: 3,5-Dibromothiophene-2-carboxylic acid

Database IDs

• CAS Number: 7311-68-4
• MDL Number: MFCD01006744
• PubChem SID: 162056693
• PubChem CID: 625455

CALCULATED PROPERTIES

• Acid pKa: 3.2228894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9914474
• LogD (pH = 7.4): -0.19411702
• Log P: 3.2472112
• Molar Refractivity: 44.6096 cm^3
• Polarizability: 17.760778 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%