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

• ChemBase ID: 12023
• Molecular Formular: C9H6F3NS
• Molecular Mass: 217.2108496
• Monoisotopic Mass: 217.01730486
• SMILES: c1(ccc2c(c1)nc(s2)C)C(F)(F)F
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H6F3NS/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5/h2-4H,1H3
• InChIKey: XXIOZBPOLWETSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 398-99-2
• MDL Number: MFCD00022882
• PubChem SID: 160975330
• PubChem CID: 67857

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1136353
• LogD (pH = 7.4): 3.1143756
• Log P: 3.114385
• Molar Refractivity: 47.5431 cm^3
• Polarizability: 18.477848 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C; 63°C
• Boiling Point: 116°C/15mm
• Hydrophobicity(logP): 3.513

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%