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

• ChemBase ID: 269878
• Molecular Formular: C9H8ClFN4
• Molecular Mass: 226.6380232
• Monoisotopic Mass: 226.04215218
• SMILES: n1(c(nnn1)CCl)c1c(ccc(c1)C)F
• Canonical SMILES: ClCc1nnnn1c1cc(C)ccc1F
• InChI: InChI=1S/C9H8ClFN4/c1-6-2-3-7(11)8(4-6)15-9(5-10)12-13-14-15/h2-4H,5H2,1H3
• InChIKey: JUAMQYVFLLKBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-(2-fluoro-5-methylphenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-(2-fluoro-5-methylphenyl)-1,2,3,4-tetrazole
• Synonyms: 5-(chloromethyl)-1-(2-fluoro-5-methylphenyl)-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11134291
• PubChem SID: 164325788
• PubChem CID: 43134800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.327202
• LogD (pH = 7.4): 2.327202
• Log P: 2.327202
• Molar Refractivity: 57.4444 cm^3
• Polarizability: 20.842327 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 2.072

Product Information

• Purity: 95%