1-(azidomethyl)-3-fluorobenzene

• ChemBase ID: 57494
• Molecular Formular: C7H6FN3
• Molecular Mass: 151.1410432
• Monoisotopic Mass: 151.05457543
• SMILES: [N+](=[N-])=NCc1cc(F)ccc1
• Canonical SMILES: [N-]=[N+]=NCc1cccc(c1)F
• InChI: InChI=1S/C7H6FN3/c8-7-3-1-2-6(4-7)5-10-11-9/h1-4H,5H2
• InChIKey: BMKYIDKVBAKRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azidomethyl)-3-fluorobenzene
• IUPAC Traditional name: 1-(azidomethyl)-3-fluorobenzene
• Synonyms: 1-(Azidomethyl)-3-fluorobenzene

Database IDs

• CAS Number: 159979-97-2
• MDL Number: MFCD11637146
• PubChem SID: 162062257
• PubChem CID: 43307112

CALCULATED PROPERTIES

• Acid pKa: 4.672359
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0714617
• LogD (pH = 7.4): 2.0551405
• Log P: 2.1689425
• Molar Refractivity: 39.3828 cm^3
• Polarizability: 14.133558 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false