2-bromothiophene-3-carbaldehyde

• ChemBase ID: 77988
• Molecular Formular: C5H3BrOS
• Molecular Mass: 191.04572
• Monoisotopic Mass: 189.90879772
• SMILES: s1c(c(cc1)C=O)Br
• Canonical SMILES: Brc1sccc1C=O
• InChI: InChI=1S/C5H3BrOS/c6-5-4(3-7)1-2-8-5/h1-3H
• InChIKey: MMEGVQIGIBCTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromothiophene-3-carbaldehyde
• IUPAC Traditional name: 2-bromothiophene-3-carbaldehyde
• Synonyms: 2-bromothiophene-3-carbaldehyde; 2-Bromo-3-formylthiophene; 2-Bromothiophene-3-carboxaldehyde 97%

Database IDs

• CAS Number: 1860-99-7
• MDL Number: MFCD09025880
• PubChem SID: 162042827
• PubChem CID: 12245921

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4009387
• LogD (pH = 7.4): 2.4009387
• Log P: 2.4009387
• Molar Refractivity: 36.5305 cm^3
• Polarizability: 13.959442 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60°C/0.3mm

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 97%