1-(azidomethyl)-4-fluorobenzene

• ChemBase ID: 144420
• Molecular Formular: C7H6FN3
• Molecular Mass: 151.1410432
• Monoisotopic Mass: 151.05457543
• SMILES: c1cc(ccc1CN=[N+]=[N-])F
• Canonical SMILES: Fc1ccc(cc1)CN=[N+]=[N-]
• InChI: InChI=1S/C7H6FN3/c8-7-3-1-6(2-4-7)5-10-11-9/h1-4H,5H2
• InChIKey: UEQMFQIPTDUPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azidomethyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(azidomethyl)-4-fluorobenzene
• Synonyms: p-Fluorobenzyl azide solution; 1-(Azidomethyl)-4-fluorobenzene solution

Database IDs

• CAS Number: 159979-96-1
• MDL Number: MFCD11637153
• Beilstein Number: 8403292
• PubChem SID: 162238635
• PubChem CID: 11205864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0548968
• LogD (pH = 7.4): 2.0548968
• Log P: 2.1689425
• Molar Refractivity: 39.3828 cm^3
• Polarizability: 14.133573 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC)
• Concentration: ~0.5 M in dichloromethane
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C7H6FN3