3-chlorothiophene-2-carbaldehyde

• ChemBase ID: 101958
• Molecular Formular: C5H3ClOS
• Molecular Mass: 146.59472
• Monoisotopic Mass: 145.9593134
• SMILES: c1(c(ccs1)Cl)C=O
• Canonical SMILES: O=Cc1sccc1Cl
• InChI: InChI=1S/C5H3ClOS/c6-4-1-2-8-5(4)3-7/h1-3H
• InChIKey: PJOJWMNHMJFFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorothiophene-2-carbaldehyde
• IUPAC Traditional name: 3-chlorothiophene-2-carbaldehyde
• Synonyms: 3-chlorothiophene-2-carbaldehyde

Database IDs

• CAS Number: 67482-48-8
• MDL Number: MFCD01764973
• PubChem SID: 162088431
• PubChem CID: 2735825

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2026742
• LogD (pH = 7.4): 2.2026742
• Log P: 2.2026742
• Molar Refractivity: 34.3367 cm^3
• Polarizability: 12.878107 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%; 97%