5-(5-bromo-2-methoxyphenyl)thiophene-2-carbaldehyde

• ChemBase ID: 811556
• Molecular Formular: C12H9BrO2S
• Molecular Mass: 297.16766
• Monoisotopic Mass: 295.95066253
• SMILES: s1c(ccc1c1c(ccc(c1)Br)OC)C=O
• Canonical SMILES: COc1ccc(cc1c1ccc(s1)C=O)Br
• InChI: InChI=1S/C12H9BrO2S/c1-15-11-4-2-8(13)6-10(11)12-5-3-9(7-14)16-12/h2-7H,1H3
• InChIKey: XMMLBMDSHJSCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromo-2-methoxyphenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(5-bromo-2-methoxyphenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(5-BROMO-2-METHOXYPHENYL)THIOPHENE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8536422
• LogD (pH = 7.4): 3.8536422
• Log P: 3.8536422
• Molar Refractivity: 68.5382 cm^3
• Polarizability: 27.112196 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%