5-(3-bromophenyl)thiophene-2-carbaldehyde

• ChemBase ID: 255659
• Molecular Formular: C11H7BrOS
• Molecular Mass: 267.14168
• Monoisotopic Mass: 265.94009784
• SMILES: c1(sc(cc1)C=O)c1cc(Br)ccc1
• Canonical SMILES: O=Cc1ccc(s1)c1cccc(c1)Br
• InChI: InChI=1S/C11H7BrOS/c12-9-3-1-2-8(6-9)11-5-4-10(7-13)14-11/h1-7H
• InChIKey: XZSNNXGBKLEJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(3-bromophenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(3-bromophenyl)thiophene-2-carbaldehyde

Database IDs

• CAS Number: 38401-72-8
• MDL Number: MFCD06410183
• PubChem SID: 164311569
• PubChem CID: 3578055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0113134
• LogD (pH = 7.4): 4.0113134
• Log P: 4.0113134
• Molar Refractivity: 62.075 cm^3
• Polarizability: 24.555756 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.287

Product Information

• Purity: 95%; 98%