(4-bromothiophen-3-yl)boronic acid

• ChemBase ID: 92134
• Molecular Formular: C4H4BBrO2S
• Molecular Mass: 206.85336
• Monoisotopic Mass: 205.92084277
• SMILES: s1cc(c(c1)Br)B(O)O
• Canonical SMILES: OB(c1cscc1Br)O
• InChI: InChI=1S/C4H4BBrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2,7-8H
• InChIKey: GGPJEVFFYNCPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromothiophen-3-yl)boronic acid
• IUPAC Traditional name: 4-bromothiophen-3-ylboronic acid
• Synonyms: 3-Bromothiophene-4-boronic acid; 4-Bromothiophene-3-boronic acid; 3-BROMOTHIOPHENE-4-BORONIC ACID

Database IDs

• CAS Number: 101084-76-8
• MDL Number: MFCD06801663
• PubChem SID: 162078832
• PubChem CID: 23005318

CALCULATED PROPERTIES

• Acid pKa: 8.155853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.100047
• LogD (pH = 7.4): 2.0311308
• Log P: 2.101
• Molar Refractivity: 35.3321 cm^3
• Polarizability: 15.256377 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%