5-bromo-4-methylthiophene-2-carbaldehyde

• ChemBase ID: 91828
• Molecular Formular: C6H5BrOS
• Molecular Mass: 205.0723
• Monoisotopic Mass: 203.92444778
• SMILES: s1c(cc(c1Br)C)C=O
• Canonical SMILES: O=Cc1cc(c(s1)Br)C
• InChI: InChI=1S/C6H5BrOS/c1-4-2-5(3-8)9-6(4)7/h2-3H,1H3
• InChIKey: FATNNNCLTSHUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylthiophene-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-4-methylthiophene-2-carbaldehyde
• Synonyms: 5-bromo-4-methylthiophene-2-carbaldehyde; 2-Bromo-3-methylthiophene-5-carboxaldehyde; 2-Bromo-5-formyl-3-methylthiophene; 5-Bromo-4-methylthiophene-2-carboxaldehyde 99%; 2-BROMO-3-METHYL-5-FORMYLTHIOPHENE

Database IDs

• CAS Number: 189331-47-3
• MDL Number: MFCD06657807
• PubChem SID: 162078526
• PubChem CID: 16414192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0467994
• LogD (pH = 7.4): 3.0467994
• Log P: 3.0467994
• Molar Refractivity: 41.3558 cm^3
• Polarizability: 15.674347 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.748

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%