1-(2-chloro-4-fluorophenyl)-1H-1,2,3-triazole-4-carbaldehyde

• ChemBase ID: 243440
• Molecular Formular: C9H5ClFN3O
• Molecular Mass: 225.6069032
• Monoisotopic Mass: 225.0105177
• SMILES: n1(nnc(c1)C=O)c1c(cc(cc1)F)Cl
• Canonical SMILES: O=Cc1nnn(c1)c1ccc(cc1Cl)F
• InChI: InChI=1S/C9H5ClFN3O/c10-8-3-6(11)1-2-9(8)14-4-7(5-15)12-13-14/h1-5H
• InChIKey: JVDHJIKMBSAUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorophenyl)-1H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-chloro-4-fluorophenyl)-1,2,3-triazole-4-carbaldehyde
• Synonyms: 1-(2-chloro-4-fluorophenyl)-1H-1,2,3-triazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD21715531
• PubChem SID: 164299350
• PubChem CID: 66214608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8119805
• LogD (pH = 7.4): 2.8119805
• Log P: 2.8119805
• Molar Refractivity: 53.9967 cm^3
• Polarizability: 20.098948 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%