2-[azido(2H2)methyl]-1,3-difluorobenzene

• ChemBase ID: 167397
• Molecular Formular: C7H5F2N3
• Molecular Mass: 169.1315064
• Monoisotopic Mass: 169.04515362
• SMILES: c1ccc(c(c1F)CN=[N+]=[N-])F
• Canonical SMILES: Fc1cccc(c1CN=[N+]=[N-])F
• InChI: InChI=1S/C7H5F2N3/c8-6-2-1-3-7(9)5(6)4-11-12-10/h1-3H,4H2
• InChIKey: JSZUBPHMRHROHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[azido(^2H₂)methyl]-1,3-difluorobenzene
• IUPAC Traditional name: 2-[azido(^2H₂)methyl]-1,3-difluorobenzene
• Synonyms: 2-(Azidomethyl)-1,3-difluoro-benzene-d2; 2,6-Difluorobenzyl Azide-d2

Database IDs

• PubChem SID: 162261530
• PubChem CID: 71316070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1975987
• LogD (pH = 7.4): 2.1975987
• Log P: 2.3116443
• Molar Refractivity: 39.5992 cm^3
• Polarizability: 13.949979 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - D445692

Intermediates in the preparation of an antiepilectic drug.