4-bromo-5-methylthiophene-2-carbaldehyde

• ChemBase ID: 101684
• Molecular Formular: C6H5BrOS
• Molecular Mass: 205.0723
• Monoisotopic Mass: 203.92444778
• SMILES: s1c(c(cc1C=O)Br)C
• Canonical SMILES: O=Cc1cc(c(s1)C)Br
• InChI: InChI=1S/C6H5BrOS/c1-4-6(7)2-5(3-8)9-4/h2-3H,1H3
• InChIKey: NXBRLTKLAXZRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methylthiophene-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-5-methylthiophene-2-carbaldehyde
• Synonyms: 4-Bromo-5-methylthiophene-2-carboxadehyde

Database IDs

• CAS Number: 29421-75-8
• MDL Number: MFCD01118659
• PubChem SID: 162086822
• PubChem CID: 15538212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.013243
• LogD (pH = 7.4): 3.013243
• Log P: 3.013243
• Molar Refractivity: 42.211 cm^3
• Polarizability: 15.647071 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%