5-(3-chlorophenyl)thiophene-2-carbaldehyde

• ChemBase ID: 256051
• Molecular Formular: C11H7ClOS
• Molecular Mass: 222.69068
• Monoisotopic Mass: 221.99061352
• SMILES: c1(sc(cc1)C=O)c1cc(Cl)ccc1
• Canonical SMILES: O=Cc1ccc(s1)c1cccc(c1)Cl
• InChI: InChI=1S/C11H7ClOS/c12-9-3-1-2-8(6-9)11-5-4-10(7-13)14-11/h1-7H
• InChIKey: DNIBJTALGPZHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(3-chlorophenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(3-chlorophenyl)thiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD06410184
• PubChem SID: 164311961
• PubChem CID: 3578054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8466058
• LogD (pH = 7.4): 3.8466058
• Log P: 3.8466058
• Molar Refractivity: 59.257 cm^3
• Polarizability: 23.701637 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.137

Product Information

• Purity: 95%; 98%