4-(chloromethyl)thiophene-2-carbaldehyde

• ChemBase ID: 308960
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: s1c(cc(c1)CCl)C=O
• Canonical SMILES: ClCc1csc(c1)C=O
• InChI: InChI=1S/C6H5ClOS/c7-2-5-1-6(3-8)9-4-5/h1,3-4H,2H2
• InChIKey: RXGWEJJMCNQFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 4-(chloromethyl)thiophene-2-carbaldehyde
• Synonyms: 4-(chloromethyl)-2-thiophenecarbaldehyde

Database IDs

• CAS Number: 33148-81-1
• MDL Number: MFCD03990647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1858716
• LogD (pH = 7.4): 2.1858716
• Log P: 2.1858716
• Molar Refractivity: 39.3988 cm^3
• Polarizability: 14.624785 Å^3
• Polar Surface Area: 17.07 Å^2