(5-methyl-1-benzothiophen-2-yl)boronic acid

• ChemBase ID: 77199
• Molecular Formular: C9H9BO2S
• Molecular Mass: 192.04256
• Monoisotopic Mass: 192.04163093
• SMILES: s1c(cc2cc(ccc12)C)B(O)O
• Canonical SMILES: Cc1ccc2c(c1)cc(s2)B(O)O
• InChI: InChI=1S/C9H9BO2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5,11-12H,1H3
• InChIKey: DHNHZPQPQAINDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1-benzothiophen-2-yl)boronic acid
• IUPAC Traditional name: 5-methyl-1-benzothiophen-2-ylboronic acid
• Synonyms: 5-methylbenzo[b]thiophene-2-boronic acid; 2-Borono-5-methylbenzo[b]thiophene; 5-Methylbenzo[b]thiophene-2-boronic acid 97%

Database IDs

• CAS Number: 136099-65-5
• MDL Number: MFCD06200866
• PubChem SID: 162042072
• PubChem CID: 2794641

CALCULATED PROPERTIES

• Acid pKa: 7.9166884
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7756484
• LogD (pH = 7.4): 2.662394
• Log P: 2.7773
• Molar Refractivity: 48.1447 cm^3
• Polarizability: 21.481428 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%