2-(cyanomethyl)-5-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile

• ChemBase ID: 45122
• Molecular Formular: C11H4F3N3S
• Molecular Mass: 267.2297696
• Monoisotopic Mass: 267.0078028
• SMILES: n1c(sc2c1cc(C(F)(F)F)c(C#N)c2)CC#N
• Canonical SMILES: N#CCc1sc2c(n1)cc(c(c2)C#N)C(F)(F)F
• InChI: InChI=1S/C11H4F3N3S/c12-11(13,14)7-4-8-9(3-6(7)5-16)18-10(17-8)1-2-15/h3-4H,1H2
• InChIKey: HSNGORAZRBIXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanomethyl)-5-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile
• IUPAC Traditional name: 2-(cyanomethyl)-5-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile
• Synonyms: 2-(Cyanomethyl)-5-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile

Database IDs

• MDL Number: MFCD12922690
• PubChem SID: 162049885
• PubChem CID: 45588376

CALCULATED PROPERTIES

• Acid pKa: 10.994339
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9206567
• LogD (pH = 7.4): 2.920548
• Log P: 2.9206586
• Molar Refractivity: 58.5881 cm^3
• Polarizability: 22.169428 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%