4-bromo-5-methoxythiophene-2-carbaldehyde

• ChemBase ID: 241538
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: c1(sc(cc1Br)C=O)OC
• Canonical SMILES: COc1sc(cc1Br)C=O
• InChI: InChI=1S/C6H5BrO2S/c1-9-6-5(7)2-4(3-8)10-6/h2-3H,1H3
• InChIKey: VCUVVHCEXSTWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methoxythiophene-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-5-methoxythiophene-2-carbaldehyde
• Synonyms: 4-bromo-5-methoxythiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD22421897
• PubChem SID: 164297448
• PubChem CID: 12646612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.375707
• LogD (pH = 7.4): 2.375707
• Log P: 2.375707
• Molar Refractivity: 42.7778 cm^3
• Polarizability: 16.510372 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%