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

• ChemBase ID: 36716
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: c1ccccc1n1c(nnn1)CCl
• Canonical SMILES: ClCc1nnnn1c1ccccc1
• InChI: InChI=1S/C8H7ClN4/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: KASHDYDHJFKPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-phenyl-1,2,3,4-tetrazole
• Synonyms: 5-(chloromethyl)-1-phenyl-1{H}-tetrazole; 5-(Chloromethyl)-1-phenyl-1H-tetrazole

Database IDs

• CAS Number: 64473-40-1
• MDL Number: MFCD03854522
• PubChem SID: 161000023
• PubChem CID: 2793409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6710787
• LogD (pH = 7.4): 1.6710787
• Log P: 1.6710787
• Molar Refractivity: 52.1868 cm^3
• Polarizability: 19.334324 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 73°C
• Partition Coefficient: 1.073
• Hydrophobicity(logP): 1.344

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%