4-(2,5-dichlorophenyl)-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 242128
• Molecular Formular: C10H5Cl2NOS
• Molecular Mass: 258.1238
• Monoisotopic Mass: 256.94689015
• SMILES: c1(nc(sc1)C=O)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: O=Cc1scc(n1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C10H5Cl2NOS/c11-6-1-2-8(12)7(3-6)9-5-15-10(4-14)13-9/h1-5H
• InChIKey: UILXHAOEWSAUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorophenyl)-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4-(2,5-dichlorophenyl)-1,3-thiazole-2-carbaldehyde
• Synonyms: 4-(2,5-dichlorophenyl)-1,3-thiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD02665766
• PubChem SID: 164298038
• PubChem CID: 3423449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.251943
• LogD (pH = 7.4): 4.2519436
• Log P: 4.2519436
• Molar Refractivity: 61.6882 cm^3
• Polarizability: 24.747599 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.689

Product Information

• Purity: 95%