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

• ChemBase ID: 45158
• Molecular Formular: C10H5F3N2S
• Molecular Mass: 242.2203096
• Monoisotopic Mass: 242.01255383
• SMILES: n1c2c(sc1C)cc(c(C(F)(F)F)c2)C#N
• Canonical SMILES: N#Cc1cc2sc(nc2cc1C(F)(F)F)C
• InChI: InChI=1S/C10H5F3N2S/c1-5-15-8-3-7(10(11,12)13)6(4-14)2-9(8)16-5/h2-3H,1H3
• InChIKey: BLGPATUPJQLKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12922695
• PubChem SID: 162049921
• PubChem CID: 45588381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9699678
• LogD (pH = 7.4): 2.9704747
• Log P: 2.9704812
• Molar Refractivity: 53.2647 cm^3
• Polarizability: 20.353094 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%