2,5-dibromothiophene-3-carboxylic acid

• ChemBase ID: 91123
• Molecular Formular: C5H2Br2O2S
• Molecular Mass: 285.94118
• Monoisotopic Mass: 283.8142243
• SMILES: s1c(cc(c1Br)C(=O)O)Br
• Canonical SMILES: Brc1sc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C5H2Br2O2S/c6-3-1-2(5(8)9)4(7)10-3/h1H,(H,8,9)
• InChIKey: PZBUYFPAASJYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7311-70-8
• MDL Number: MFCD08445656
• PubChem SID: 162077827
• PubChem CID: 268907

CALCULATED PROPERTIES

• Acid pKa: 3.4370084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2286239
• LogD (pH = 7.4): -0.112491824
• Log P: 3.280768
• Molar Refractivity: 43.9854 cm^3
• Polarizability: 17.784733 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.802

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%