5-(1-chloroethyl)-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 257193
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: c1(n(nnn1)c1ccccc1)C(Cl)C
• Canonical SMILES: CC(c1nnnn1c1ccccc1)Cl
• InChI: InChI=1S/C9H9ClN4/c1-7(10)9-11-12-13-14(9)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: NDGJFKRTKOOXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-chloroethyl)-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(1-chloroethyl)-1-phenyl-1,2,3,4-tetrazole
• Synonyms: 5-(1-chloroethyl)-1-phenyl-1H-tetrazole

Database IDs

• MDL Number: MFCD11099612
• PubChem SID: 164313103
• PubChem CID: 42958595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.239843
• LogD (pH = 7.4): 2.239843
• Log P: 2.239843
• Molar Refractivity: 56.6807 cm^3
• Polarizability: 21.169783 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%