4-(1-chloroethyl)-1-phenyl-1H-1,2,3-triazole

• ChemBase ID: 238444
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1nc(cn1c1ccccc1)C(Cl)C
• Canonical SMILES: CC(c1nnn(c1)c1ccccc1)Cl
• InChI: InChI=1S/C10H10ClN3/c1-8(11)10-7-14(13-12-10)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: FCWWQZQKCZWZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-chloroethyl)-1-phenyl-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1-chloroethyl)-1-phenyl-1,2,3-triazole
• Synonyms: 4-(1-chloroethyl)-1-phenyl-1H-1,2,3-triazole

Database IDs

• MDL Number: MFCD22375394
• PubChem SID: 164294354
• PubChem CID: 71756176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9156659
• LogD (pH = 7.4): 2.9156666
• Log P: 2.9156668
• Molar Refractivity: 56.6153 cm^3
• Polarizability: 22.022026 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%