5-(4-bromophenyl)thiophene-2-carbaldehyde

• ChemBase ID: 253720
• Molecular Formular: C11H7BrOS
• Molecular Mass: 267.14168
• Monoisotopic Mass: 265.94009784
• SMILES: c1(sc(cc1)C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1ccc(s1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H7BrOS/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-7H
• InChIKey: HKRFAVKXDXDKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(4-bromophenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(4-bromophenyl)thiophene-2-carbaldehyde; 5-(4-BROMO-PHENYL)-THIOPHENE-2-CARBALDEHYDE

Database IDs

• CAS Number: 38401-70-6
• MDL Number: MFCD00829312
• PubChem SID: 164309630
• PubChem CID: 3578056

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: 24.554852 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 4.287

Product Information

• Purity: 95%; 98%