2-methyl-4-phenyl-1,3-thiazole-5-carbonitrile

• ChemBase ID: 299908
• Molecular Formular: C11H8N2S
• Molecular Mass: 200.25962
• Monoisotopic Mass: 200.04081927
• SMILES: C(#N)c1c(nc(s1)C)c1ccccc1
• Canonical SMILES: N#Cc1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C11H8N2S/c1-8-13-11(10(7-12)14-8)9-5-3-2-4-6-9/h2-6H,1H3
• InChIKey: CLGMFVPFRMXIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 2-methyl-4-phenyl-1,3-thiazole-5-carbonitrile
• Synonyms: 5-Cyano-2-methyl-4-phenylthiazole

Database IDs

• MDL Number: MFCD22682923
• PubChem SID: 180685439
• PubChem CID: 12793598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.776711
• LogD (pH = 7.4): 2.7767146
• Log P: 2.7767146
• Molar Refractivity: 55.977 cm^3
• Polarizability: 22.672852 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• 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: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%