4-(2-cyclopropyl-1,3-thiazol-4-yl)benzonitrile

• ChemBase ID: 300178
• Molecular Formular: C13H10N2S
• Molecular Mass: 226.2969
• Monoisotopic Mass: 226.05646933
• SMILES: C(#N)c1ccc(cc1)c1nc(sc1)C1CC1
• Canonical SMILES: N#Cc1ccc(cc1)c1csc(n1)C1CC1
• InChI: InChI=1S/C13H10N2S/c14-7-9-1-3-10(4-2-9)12-8-16-13(15-12)11-5-6-11/h1-4,8,11H,5-6H2
• InChIKey: SOAYBZVJEBLFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclopropyl-1,3-thiazol-4-yl)benzonitrile
• IUPAC Traditional name: 4-(2-cyclopropyl-1,3-thiazol-4-yl)benzonitrile
• Synonyms: 4-(4-Cyanophenyl)-2-cyclopropylthiazole

Database IDs

• MDL Number: MFCD11831275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4238162
• LogD (pH = 7.4): 3.4240682
• Log P: 3.4240713
• Molar Refractivity: 63.5921 cm^3
• Polarizability: 25.604671 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%