2-(4-methoxyphenyl)-1-benzothiophen-6-ol

• ChemBase ID: 53297
• Molecular Formular: C15H12O2S
• Molecular Mass: 256.31958
• Monoisotopic Mass: 256.05580062
• SMILES: c1(cc2c(s1)cc(cc2)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2c(s1)cc(cc2)O
• InChI: InChI=1S/C15H12O2S/c1-17-13-6-3-10(4-7-13)14-8-11-2-5-12(16)9-15(11)18-14/h2-9,16H,1H3
• InChIKey: VZUFJMKTXKURRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1-benzothiophen-6-ol
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1-benzothiophen-6-ol
• Synonyms: 2-(4-Methoxyphenyl)benzothiophene-6-ol

Database IDs

• CAS Number: 225648-21-5
• MDL Number: MFCD08458403
• PubChem SID: 162058060
• PubChem CID: 9837988

CALCULATED PROPERTIES

• Acid pKa: 9.408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0319123
• LogD (pH = 7.4): 4.0277495
• Log P: 4.0319653
• Molar Refractivity: 72.7625 cm^3
• Polarizability: 30.62438 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%