2-chlorothiophene-3-carbaldehyde

• ChemBase ID: 293362
• Molecular Formular: C5H3ClOS
• Molecular Mass: 146.59472
• Monoisotopic Mass: 145.9593134
• SMILES: O=Cc1c(Cl)scc1
• Canonical SMILES: Clc1sccc1C=O
• InChI: InChI=1S/C5H3ClOS/c6-5-4(3-7)1-2-8-5/h1-3H
• InChIKey: UFRQDLJDTSUKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14345-98-3
• MDL Number: MFCD08694817
• PubChem SID: 180678893
• PubChem CID: 12245919

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2362309
• LogD (pH = 7.4): 2.2362309
• Log P: 2.2362309
• Molar Refractivity: 33.7125 cm^3
• Polarizability: 12.916324 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%