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

• ChemBase ID: 40113
• Molecular Formular: C11H7ClN2S
• Molecular Mass: 234.70468
• Monoisotopic Mass: 234.00184691
• SMILES: n1c(csc1CC#N)c1ccc(cc1)Cl
• Canonical SMILES: N#CCc1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H7ClN2S/c12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13/h1-4,7H,5H2
• InChIKey: CECOBIWITUICNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17969-48-1
• MDL Number: MFCD00052875
• PubChem SID: 162044876
• PubChem CID: 727938

CALCULATED PROPERTIES

• Acid pKa: 11.072391
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.342396
• LogD (pH = 7.4): 3.3423088
• Log P: 3.342401
• Molar Refractivity: 60.5995 cm^3
• Polarizability: 24.435617 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%