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

• ChemBase ID: 266780
• Molecular Formular: C9H9BO2S
• Molecular Mass: 192.04256
• Monoisotopic Mass: 192.04163093
• SMILES: c1(sc2c(c1)cccc2C)B(O)O
• Canonical SMILES: OB(c1cc2c(s1)c(C)ccc2)O
• InChI: InChI=1S/C9H9BO2S/c1-6-3-2-4-7-5-8(10(11)12)13-9(6)7/h2-5,11-12H,1H3
• InChIKey: VVGBIBABFLRFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-methyl-1-benzothiophen-2-yl)boronic acid
• IUPAC Traditional name: 7-methyl-1-benzothiophen-2-ylboronic acid
• Synonyms: (7-methyl-1-benzothiophen-2-yl)boranediol

Database IDs

• MDL Number: MFCD16699454
• PubChem SID: 164322690
• PubChem CID: 54592553

CALCULATED PROPERTIES

• Acid pKa: 7.977593
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7758641
• LogD (pH = 7.4): 2.6758237
• Log P: 2.7773
• Molar Refractivity: 48.1447 cm^3
• Polarizability: 21.48283 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.124

Product Information

• Purity: 95%