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

• ChemBase ID: 101961
• Molecular Formular: C11H8N2S
• Molecular Mass: 200.25962
• Monoisotopic Mass: 200.04081927
• SMILES: n1c(csc1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C11H8N2S/c1-8-13-11(7-14-8)10-4-2-9(6-12)3-5-10/h2-5,7H,1H3
• InChIKey: FOKBMJMDQCPNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-thiazol-4-yl)benzonitrile
• IUPAC Traditional name: 4-(2-methyl-1,3-thiazol-4-yl)benzonitrile
• Synonyms: 4-(4-Cyanophenyl)-2-methylthiazole; 4-(2-methyl-1,3-thiazol-4-yl)benzonitrile; 4-(4-氰苯基)-2-甲基噻唑

Database IDs

• CAS Number: 127406-79-5
• MDL Number: MFCD01765038
• PubChem SID: 162088574
• PubChem CID: 716353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6438065
• LogD (pH = 7.4): 2.6442692
• Log P: 2.6442752
• Molar Refractivity: 56.1929 cm^3
• Polarizability: 22.649805 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
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%