5-(bromomethyl)-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

• ChemBase ID: 40798
• Molecular Formular: C8H6BrF3N2S
• Molecular Mass: 299.1108496
• Monoisotopic Mass: 297.93871586
• SMILES: c12c(nn(c1sc(c2)CBr)C)C(F)(F)F
• Canonical SMILES: BrCc1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C8H6BrF3N2S/c1-14-7-5(2-4(3-9)15-7)6(13-14)8(10,11)12/h2H,3H2,1H3
• InChIKey: MFYGUNWIOIAUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole
• IUPAC Traditional name: 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole
• Synonyms: 5-(Bromomethyl)-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

Database IDs

• MDL Number: MFCD01935938
• PubChem SID: 162045561
• PubChem CID: 2773400

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7246048
• LogD (pH = 7.4): 3.7246048
• Log P: 3.7246048
• Molar Refractivity: 65.5556 cm^3
• Polarizability: 20.58728 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 100 °C; 96-100°C

Safety Information

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

Product Information

• Purity: >95%