(5-formylthiophen-2-yl)boronic acid

• ChemBase ID: 32905
• Molecular Formular: C5H5BO3S
• Molecular Mass: 155.9674
• Monoisotopic Mass: 156.00524542
• SMILES: c1cc(sc1C=O)B(O)O
• Canonical SMILES: O=Cc1ccc(s1)B(O)O
• InChI: InChI=1S/C5H5BO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3,8-9H
• InChIKey: DEQOVKFWRPOPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-formylthiophen-2-yl)boronic acid
• IUPAC Traditional name: 5-formylthiophen-2-ylboronic acid
• Synonyms: 5-Formyl-2-thiopheneboronic acid; 5-Formyl-2-thienylboronic acid; 5-FORMYL-2-THIOPHENEBORONIC ACID; 5-Formylthiophene-2-boronic acid; 5-Formylthiophen-2-boronic acid; (5-formylthiophen-2-yl)boronic acid; 5-Formylthiophene-2-boronic acid; 5-甲酰-2-噻吩硼酸; 5-醛基-2-噻吩硼酸; 5-甲酰基噻吩-2-硼酸

Database IDs

• CAS Number: 4347-33-5
• MDL Number: MFCD02093666
• PubChem SID: 160996212; 24873737
• PubChem CID: 2773430

CALCULATED PROPERTIES

• Acid pKa: 7.814039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.060309
• LogD (pH = 7.4): 0.92131305
• Log P: 1.0624
• Molar Refractivity: 33.2373 cm^3
• Polarizability: 14.195281 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C(lit.); 132-135°C; 134 - 135°C; ca 124°C dec.
• Hydrophobicity(logP): 0.769

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold; IRRITANT, KEEP COLD
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5BO3S

DETAILS

Sigma Aldrich - 514055

Packaging
1, 5 g in glass bottle