2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 101962
• Molecular Formular: C11H6Cl2N2S
• Molecular Mass: 269.14974
• Monoisotopic Mass: 267.96287456
• SMILES: n1c(csc1CC#N)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: N#CCc1scc(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H6Cl2N2S/c12-8-2-1-7(5-9(8)13)10-6-16-11(15-10)3-4-14/h1-2,5-6H,3H2
• InChIKey: QUKXPETXDIENML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetonitrile
• Synonyms: 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetonitrile; [4-(3,4-Dichloro-phenyl)-thiazol-2-yl]-acetonitrile

Database IDs

• CAS Number: 637015-80-6
• MDL Number: MFCD01765118
• PubChem SID: 162088631
• PubChem CID: 716375

CALCULATED PROPERTIES

• Acid pKa: 11.071476
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9464407
• LogD (pH = 7.4): 3.9463532
• Log P: 3.9464457
• Molar Refractivity: 65.4043 cm^3
• Polarizability: 26.360203 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.321

Product Information

• Purity: 95%; 97%