4-bromothiophene-3-carbaldehyde

• ChemBase ID: 41975
• Molecular Formular: C5H3BrOS
• Molecular Mass: 191.04572
• Monoisotopic Mass: 189.90879772
• SMILES: c1(c(csc1)Br)C=O
• Canonical SMILES: Brc1cscc1C=O
• InChI: InChI=1S/C5H3BrOS/c6-5-3-8-2-4(5)1-7/h1-3H
• InChIKey: ZDVHJQOCVBTMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-3-carbaldehyde
• IUPAC Traditional name: 4-bromothiophene-3-carbaldehyde
• Synonyms: 3-Bromo-4-formylthiophene; 4-Bromo-3-thenaldehyde; 4-Bromothiophene-3-carboxaldehyde; 4-Bromo-3-thiophenecarbaldehyde; 3-BROMO-4-FORMYLTHIOPHENE; 4-bromothiophene-3-carbaldehyde

Database IDs

• CAS Number: 18791-78-1
• MDL Number: MFCD01318960
• PubChem SID: 162046738
• PubChem CID: 2764207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2349427
• LogD (pH = 7.4): 2.2349427
• Log P: 2.2349427
• Molar Refractivity: 37.3706 cm^3
• Polarizability: 13.928932 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96 °C @ 5 mBar; 96°C/5mm

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 90%; >90%; 98%