[5-(dihydroxyboranyl)thiophen-2-yl]boronic acid

• ChemBase ID: 89036
• Molecular Formular: C4H6B2O4S
• Molecular Mass: 171.77504
• Monoisotopic Mass: 172.01729047
• SMILES: s1c(ccc1B(O)O)B(O)O
• Canonical SMILES: OB(c1ccc(s1)B(O)O)O
• InChI: InChI=1S/C4H6B2O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,7-10H
• InChIKey: SKFDVFMUXZWWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(dihydroxyboranyl)thiophen-2-yl]boronic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)thiophen-2-ylboronic acid
• Synonyms: Thiophene-2,5-diboronic acid; 2,5-Thiophenediboronic acid; 2,5-Thiophenediylbisboronic acid; 2,5-二硼酸噻吩; 2,5-噻吩二硼酸

Database IDs

• CAS Number: 26076-46-0
• MDL Number: MFCD01114699
• PubChem SID: 24870652; 162075922
• PubChem CID: 2770906

CALCULATED PROPERTIES

• Acid pKa: 7.478417
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.74687827
• LogD (pH = 7.4): 0.4686409
• Log P: 0.7514
• Molar Refractivity: 30.5746 cm^3
• Polarizability: 15.521808 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C4H6B2O4S

DETAILS

Sigma Aldrich - 470317

Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle