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

• ChemBase ID: 300152
• Molecular Formular: C11H8N2OS
• Molecular Mass: 216.25902
• Monoisotopic Mass: 216.03573389
• SMILES: c1ccc(c(c1)c1csc(n1)CC#N)O
• Canonical SMILES: N#CCc1scc(n1)c1ccccc1O
• InChI: InChI=1S/C11H8N2OS/c12-6-5-11-13-9(7-15-11)8-3-1-2-4-10(8)14/h1-4,7,14H,5H2
• InChIKey: DFCKIVCAZHEHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile
• Synonyms: 2-Cyanomethyl-4-(2-hydroxyphenyl)thiazole

Database IDs

• MDL Number: MFCD22682987

CALCULATED PROPERTIES

• Acid pKa: 9.079657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4346743
• LogD (pH = 7.4): 2.425862
• Log P: 2.434791
• Molar Refractivity: 57.7756 cm^3
• Polarizability: 23.180574 Å^3
• Polar Surface Area: 56.91 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%