(2-chlorothiophen-3-yl)boronic acid

• ChemBase ID: 71292
• Molecular Formular: C4H4BClO2S
• Molecular Mass: 162.40236
• Monoisotopic Mass: 161.97135845
• SMILES: c1(c(scc1)Cl)B(O)O
• Canonical SMILES: OB(c1ccsc1Cl)O
• InChI: InChI=1S/C4H4BClO2S/c6-4-3(5(7)8)1-2-9-4/h1-2,7-8H
• InChIKey: JWVLMZZYJOJCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorothiophen-3-yl)boronic acid
• IUPAC Traditional name: 2-chlorothiophen-3-ylboronic acid
• Synonyms: 2-Chlorothiophene-3-boronic acid

Database IDs

• CAS Number: 177734-82-6
• MDL Number: MFCD05662391
• PubChem SID: 162036882
• PubChem CID: 22348286

CALCULATED PROPERTIES

• Acid pKa: 8.136373
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7507033
• LogD (pH = 7.4): 1.6788707
• Log P: 1.7517
• Molar Refractivity: 31.674 cm^3
• Polarizability: 14.247173 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%