4-chloro-2-(trifluoromethyl)thieno[3,2-d]pyrimidine

• ChemBase ID: 67738
• Molecular Formular: C7H2ClF3N2S
• Molecular Mass: 238.6173896
• Monoisotopic Mass: 237.95793141
• SMILES: c1(nc2c(c(n1)Cl)scc2)C(F)(F)F
• Canonical SMILES: Clc1nc(nc2c1scc2)C(F)(F)F
• InChI: InChI=1S/C7H2ClF3N2S/c8-5-4-3(1-2-14-4)12-6(13-5)7(9,10)11/h1-2H
• InChIKey: ZUEIVUWZCAKOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)thieno[3,2-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)thieno[3,2-d]pyrimidine
• Synonyms: 4-chloro-2-(trifluoromethyl)thieno[3,2-d]pyrimidine; 4-Chloro-2-(trifluoromethyl)-thieno[3,2-d]pyrimidine

Database IDs

• CAS Number: 147972-27-8
• MDL Number: MFCD09834966
• PubChem SID: 162033473
• PubChem CID: 22674373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7234335
• LogD (pH = 7.4): 3.7234335
• Log P: 3.7234335
• Molar Refractivity: 47.1911 cm^3
• Polarizability: 18.042776 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.746

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%