(5-cyanothiophen-2-yl)boronic acid

• ChemBase ID: 64172
• Molecular Formular: C5H4BNO2S
• Molecular Mass: 152.96676
• Monoisotopic Mass: 153.00557977
• SMILES: c1(sc(C#N)cc1)B(O)O
• Canonical SMILES: N#Cc1ccc(s1)B(O)O
• InChI: InChI=1S/C5H4BNO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2,8-9H
• InChIKey: ZEOMEPSYIIQIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-cyanothiophen-2-yl)boronic acid
• IUPAC Traditional name: 5-cyanothiophen-2-ylboronic acid
• Synonyms: 5-Boronothiophene-2-carbonitrile; 5-Cyanothiophene-2-boronic acid; 5-cyanothiophen-2-ylboronic acid; 5-Cyano-2-thienylboronic acid; 5-Cyanothiophene-2-boronic acid; 5-(dihydroxyboranyl)thiophene-2-carbonitrile; 5-氰基噻吩-2-硼酸

Database IDs

• CAS Number: 305832-67-1
• MDL Number: MFCD02094029
• PubChem SID: 162029911
• PubChem CID: 4198743

CALCULATED PROPERTIES

• Acid pKa: 7.8617907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2000264
• LogD (pH = 7.4): 1.0735674
• Log P: 1.2019
• Molar Refractivity: 32.3749 cm^3
• Polarizability: 14.11123 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°C
• Hydrophobicity(logP): 0.771

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%; 98%