(5-formylthiophen-3-yl)boronic acid

• ChemBase ID: 32749
• Molecular Formular: C5H5BO3S
• Molecular Mass: 155.9674
• Monoisotopic Mass: 156.00524542
• SMILES: c1(cc(cs1)B(O)O)C=O
• Canonical SMILES: O=Cc1scc(c1)B(O)O
• InChI: InChI=1S/C5H5BO3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H
• InChIKey: ZCUFJAORCNFWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-formylthiophen-3-yl)boronic acid
• IUPAC Traditional name: 5-formylthiophen-3-ylboronic acid
• Synonyms: 2-Formylthiophene-4-boronic acid; 2-Formylthiophene-4-boronic acid; 4-Boronothiophene-2-carboxaldehyde; 4-Borono-2-formylthiophene; 5-Formylthiophene-3-boronic acid; 2-Formylthiophene-4-boronic acid; 2-醛基噻吩-4-硼酸

Database IDs

• CAS Number: 175592-59-3
• MDL Number: MFCD03002365
• PubChem SID: 160996056
• PubChem CID: 11084115

CALCULATED PROPERTIES

• Acid pKa: 8.318084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1372439
• LogD (pH = 7.4): 1.088637
• Log P: 1.1379
• Molar Refractivity: 34.0774 cm^3
• Polarizability: 14.196727 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113°C; 270-272; 270-272°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 98%