(2,5-dichlorothiophen-3-yl)boronic acid

• ChemBase ID: 71313
• Molecular Formular: C4H3BCl2O2S
• Molecular Mass: 196.84742
• Monoisotopic Mass: 195.9323861
• SMILES: c1(c(sc(c1)Cl)Cl)B(O)O
• Canonical SMILES: Clc1cc(c(s1)Cl)B(O)O
• InChI: InChI=1S/C4H3BCl2O2S/c6-3-1-2(5(8)9)4(7)10-3/h1,8-9H
• InChIKey: UAAPRNJFCCPYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichlorothiophen-3-yl)boronic acid
• IUPAC Traditional name: 2,5-dichlorothiophen-3-ylboronic acid
• Synonyms: 2,5-Dichlorothiophene-3-boronic acid; 2,5-Dichlorothiophene-3-boronic acid; 2,5-二氯噻吩-3-硼酸

Database IDs

• CAS Number: 177735-28-3
• MDL Number: MFCD09837622
• PubChem SID: 162036903
• PubChem CID: 21838136

CALCULATED PROPERTIES

• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.033963
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1929388
• LogD (pH = 7.4): 2.1038797
• Log P: 2.1942
• Molar Refractivity: 35.6387 cm^3
• Polarizability: 16.270447 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%