(thiophen-3-yl)boronic acid

• ChemBase ID: 6687
• Molecular Formular: C4H5BO2S
• Molecular Mass: 127.9573
• Monoisotopic Mass: 128.0103308
• SMILES: c1(ccsc1)B(O)O
• Canonical SMILES: OB(c1cscc1)O
• InChI: InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H
• InChIKey: QNMBSXGYAQZCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (thiophen-3-yl)boronic acid
• IUPAC Traditional name: thiophen-3-ylboronic acid
• Synonyms: Thiophene-3-boronic acid; 3-thienylboronic acid; (Thiophene-3-yl)boronic acid; 3-Thiopheneboric acid; 3-Thiopheneboronic acid; 3-Thiophenylboronic acid; Thiophene-3-boronic acid; 3-Thienylboronic acid; 3-Thiopheneboronic acid; 3-Thienylboronic acid; Thiophene-3-boronic acid; thiophen-3-ylboranediol; 噻吩-3-硼酸; 3-噻吩硼酸; 噻吩-3-硼酸

Database IDs

• CAS Number: 6165-69-1
• MDL Number: MFCD00151851
• Beilstein Number: 113573
• PubChem SID: 24867306; 160969994
• PubChem CID: 581760

CALCULATED PROPERTIES

• Acid pKa: 8.435264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3086989
• LogD (pH = 7.4): 1.2710947
• Log P: 1.3092
• Molar Refractivity: 27.7093 cm^3
• Polarizability: 12.234773 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 169°C; 164-169 °C(lit.); 164-169°C; 169-170°C
• Hydrophobicity(logP): 1.241

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL, KEEP COLD
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H5BO2S

DETAILS

Sigma Aldrich - 436844

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle