2-(azidomethyl)-6-chloro-1,3-benzoxazole

• ChemBase ID: 33085
• Molecular Formular: C8H5ClN4O
• Molecular Mass: 208.6045
• Monoisotopic Mass: 208.01518848
• SMILES: c1c(cc2c(c1)nc(o2)CN=[N+]=[N-])Cl
• Canonical SMILES: [N-]=[N+]=NCc1nc2c(o1)cc(cc2)Cl
• InChI: InChI=1S/C8H5ClN4O/c9-5-1-2-6-7(3-5)14-8(12-6)4-11-13-10/h1-3H,4H2
• InChIKey: WLKVUNUNCAIPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azidomethyl)-6-chloro-1,3-benzoxazole
• IUPAC Traditional name: 2-(azidomethyl)-6-chloro-1,3-benzoxazole
• Synonyms: 2-(Azidomethyl)-6-chloro-1,3-benzoxazole

Database IDs

• MDL Number: MFCD11696354
• PubChem SID: 160996392
• PubChem CID: 25219052

CALCULATED PROPERTIES

• Acid pKa: 4.6543226
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9520111
• LogD (pH = 7.4): 1.9362593
• Log P: 2.0500712
• Molar Refractivity: 49.9633 cm^3
• Polarizability: 19.836819 Å^3
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false