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

• ChemBase ID: 252487
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: n1(c(nnn1)CCl)Cc1ccccc1
• Canonical SMILES: ClCc1nnnn1Cc1ccccc1
• InChI: InChI=1S/C9H9ClN4/c10-6-9-11-12-13-14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: GAXBVDIQHTZHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73963-43-6
• MDL Number: MFCD08444350
• PubChem SID: 164308397
• PubChem CID: 12594979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7375933
• LogD (pH = 7.4): 1.7375934
• Log P: 1.7375934
• Molar Refractivity: 67.3411 cm^3
• Polarizability: 20.441393 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.823

Product Information

• Purity: 95%