5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride

• ChemBase ID: 9662
• Molecular Formular: C12H5Cl2F3O2
• Molecular Mass: 309.0681096
• Monoisotopic Mass: 307.96186942
• SMILES: c1(cc(oc1C(F)(F)F)c1ccc(cc1)Cl)C(=O)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc(c(o1)C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C12H5Cl2F3O2/c13-7-3-1-6(2-4-7)9-5-8(11(14)18)10(19-9)12(15,16)17/h1-5H
• InChIKey: FOMUAOFXECJYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride
• Synonyms: 5-(4-Chlorophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride; 5-(4-Chlorophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride 97%

Database IDs

• CAS Number: 175276-61-6
• MDL Number: MFCD00275554
• PubChem SID: 160972969
• PubChem CID: 2736641

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2735248
• LogD (pH = 7.4): 4.2735248
• Log P: 4.2735248
• Molar Refractivity: 65.3558 cm^3
• Polarizability: 25.048033 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C

Safety Information

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

Product Information

• Purity: 97%