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

• ChemBase ID: 286187
• Molecular Formular: C10H6N2S
• Molecular Mass: 186.23304
• Monoisotopic Mass: 186.0251692
• SMILES: n1c(c2cc(C#N)ccc2)csc1
• Canonical SMILES: N#Cc1cccc(c1)c1cscn1
• InChI: InChI=1S/C10H6N2S/c11-5-8-2-1-3-9(4-8)10-6-13-7-12-10/h1-4,6-7H
• InChIKey: AJQVIAOTJPFHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18275444
• PubChem SID: 180671718
• PubChem CID: 17859794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5211434
• LogD (pH = 7.4): 2.5212097
• Log P: 2.5212104
• Molar Refractivity: 51.7522 cm^3
• Polarizability: 20.889277 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.033

Product Information

• Purity: 95%