3-bromofuran-2-carboxylic acid

• ChemBase ID: 101491
• Molecular Formular: C5H3BrO3
• Molecular Mass: 190.97952
• Monoisotopic Mass: 189.92655596
• SMILES: c1(c(cco1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1occc1Br
• InChI: InChI=1S/C5H3BrO3/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
• InChIKey: UZBGSJZFBUOJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromofuran-2-carboxylic acid
• IUPAC Traditional name: 3-bromofuran-2-carboxylic acid
• Synonyms: 3-bromo-2-furoic acid; 3-bromofuran-2-carboxylic acid

Database IDs

• CAS Number: 14903-90-3
• MDL Number: MFCD00092761
• PubChem SID: 162087627
• PubChem CID: 605479

CALCULATED PROPERTIES

• Acid pKa: 3.0172336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.98701644
• LogD (pH = 7.4): -2.0126824
• Log P: 1.459828
• Molar Refractivity: 33.3279 cm^3
• Polarizability: 12.791208 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%; 97%