5-[(2-chloro-6-fluorophenyl)methyl]-2H-1,2,3,4-tetrazole

• ChemBase ID: 239963
• Molecular Formular: C8H6ClFN4
• Molecular Mass: 212.6114432
• Monoisotopic Mass: 212.02650211
• SMILES: n1nc(n[nH]1)Cc1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1Cc1nn[nH]n1)Cl
• InChI: InChI=1S/C8H6ClFN4/c9-6-2-1-3-7(10)5(6)4-8-11-13-14-12-8/h1-3H,4H2,(H,11,12,13,14)
• InChIKey: KSDYLDZZRANLBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloro-6-fluorophenyl)methyl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(2-chloro-6-fluorophenyl)methyl]-2H-1,2,3,4-tetrazole
• Synonyms: 5-(2-Chloro-6-fluorobenzyl)-2H-tetrazole; 5-[(2-chloro-6-fluorophenyl)methyl]-2H-1,2,3,4-tetrazole; 5-(2-氯-6-氟苄基)-2H-四唑

Database IDs

• CAS Number: 874607-03-1
• MDL Number: MFCD00973901
• PubChem SID: 164295873
• PubChem CID: 22431849

CALCULATED PROPERTIES

• Acid pKa: 7.1987157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.618192
• LogD (pH = 7.4): 2.2323134
• Log P: 2.6265528
• Molar Refractivity: 52.3766 cm^3
• Polarizability: 18.436882 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.47

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%