5-(trifluoromethyl)-2,1,3-benzothiadiazole

• ChemBase ID: 9272
• Molecular Formular: C7H3F3N2S
• Molecular Mass: 204.1723296
• Monoisotopic Mass: 203.99690377
• SMILES: c1c(cc2c(c1)nsn2)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)nsn2)(F)F
• InChI: InChI=1S/C7H3F3N2S/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H
• InChIKey: KUFWKXPZEWUROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-(trifluoromethyl)-2,1,3-benzothiadiazole
• Synonyms: 5-(Trifluoromethyl)benzo-[2,1,3]-thiadiazole; 5-(Trifluoromethyl)benzo-2,1,3-thiadiazole 97%

Database IDs

• CAS Number: 17754-05-1
• MDL Number: MFCD00114584
• PubChem SID: 160972579
• PubChem CID: 2777427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9947233
• LogD (pH = 7.4): 2.9947233
• Log P: 2.9947233
• Molar Refractivity: 42.5141 cm^3
• Polarizability: 16.018288 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-37°C
• Boiling Point: 100°C/15mm

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false