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

• ChemBase ID: 92881
• Molecular Formular: C11H8N2S
• Molecular Mass: 200.25962
• Monoisotopic Mass: 200.04081927
• SMILES: s1cc(c2cccc(c2)C#N)nc1C
• Canonical SMILES: N#Cc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C11H8N2S/c1-8-13-11(7-14-8)10-4-2-3-9(5-10)6-12/h2-5,7H,1H3
• InChIKey: GTYJGNFTLCURAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-thiazol-4-yl)benzonitrile
• IUPAC Traditional name: 3-(2-methyl-1,3-thiazol-4-yl)benzonitrile
• Synonyms: 3-(2-Methyl-1,3-thiazol-4-yl)benzonitrile 97%; 3-(2-methyl-1,3-thiazol-4-yl)benzonitrile

Database IDs

• CAS Number: 844891-06-1
• MDL Number: MFCD06659064
• PubChem SID: 162079579
• PubChem CID: 2795383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6438088
• LogD (pH = 7.4): 2.6442692
• Log P: 2.6442752
• Molar Refractivity: 56.1929 cm^3
• Polarizability: 22.65018 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C; 117-120°C
• Hydrophobicity(logP): 2.532

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%