3-bromothiophene-2,4-dicarboxylic acid

• ChemBase ID: 92133
• Molecular Formular: C6H3BrO4S
• Molecular Mass: 251.05462
• Monoisotopic Mass: 249.89354158
• SMILES: s1c(c(c(c1)C(=O)O)Br)C(=O)O
• Canonical SMILES: OC(=O)c1scc(c1Br)C(=O)O
• InChI: InChI=1S/C6H3BrO4S/c7-3-2(5(8)9)1-12-4(3)6(10)11/h1H,(H,8,9)(H,10,11)
• InChIKey: MEDPKIVWBXQFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromothiophene-2,4-dicarboxylic acid
• IUPAC Traditional name: 3-bromothiophene-2,4-dicarboxylic acid
• Synonyms: 3-Bromothiophen-2,4-dicarboxylic acid

Database IDs

• CAS Number: 57233-98-4
• MDL Number: MFCD01860017
• PubChem SID: 162078831
• PubChem CID: 818982

CALCULATED PROPERTIES

• Acid pKa: 3.0076842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3217432
• LogD (pH = 7.4): -4.8551254
• Log P: 1.9700457
• Molar Refractivity: 45.0831 cm^3
• Polarizability: 17.104034 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%