(1-benzothiophen-3-yl)boronic acid

• ChemBase ID: 80592
• Molecular Formular: C8H7BO2S
• Molecular Mass: 178.01598
• Monoisotopic Mass: 178.02598086
• SMILES: B(c1csc2ccccc12)(O)O
• Canonical SMILES: OB(c1csc2c1cccc2)O
• InChI: InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
• InChIKey: QVANIYYVZZLQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-3-yl)boronic acid
• IUPAC Traditional name: 1-benzothiophen-3-ylboronic acid
• Synonyms: 3-Boronobenzo[b]thiophene; 1-Benzothiophene-3-boronic acid; 3-Borono-1-benzothiophene; Thianaphthene-3-boronic acid; Benzo[b]thiophene-3-boronic acid 95+%; 1-benzothien-3-ylboronic acid; Benzo[b]thien-3-ylboronic acid; BENZOTHIOPHENE-3-BORONIC ACID; 苯并噻吩-3-硼酸; 苯并[b]噻吩并-3-基硼酸

Database IDs

• CAS Number: 113893-08-6
• MDL Number: MFCD01114669
• PubChem SID: 24873611; 162067712
• PubChem CID: 2776344

CALCULATED PROPERTIES

• Acid pKa: 8.283842
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.38489
• LogD (pH = 7.4): 2.332531
• Log P: 2.3856
• Molar Refractivity: 43.9436 cm^3
• Polarizability: 19.717554 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-230 °C(lit.); 225-230°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Moisture Sensitive/Keep Cold/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 98%
• Empirical Formula (Hill Notation): C8H7BO2S

DETAILS

Sigma Aldrich - 512117

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle