6-chloro-2-hydrazinyl-1,3-benzoxazole

• ChemBase ID: 58812
• Molecular Formular: C7H6ClN3O
• Molecular Mass: 183.59504
• Monoisotopic Mass: 183.01993951
• SMILES: n1c(oc2c1ccc(c2)Cl)NN
• Canonical SMILES: NNc1nc2c(o1)cc(cc2)Cl
• InChI: InChI=1S/C7H6ClN3O/c8-4-1-2-5-6(3-4)12-7(10-5)11-9/h1-3H,9H2,(H,10,11)
• InChIKey: MFBZXNCPIAFRAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-hydrazinyl-1,3-benzoxazole
• IUPAC Traditional name: 6-chloro-2-hydrazinyl-1,3-benzoxazole
• Synonyms: 6-Chloro-2-hydrazino-1,3-benzoxazole

Database IDs

• CAS Number: 912773-31-0
• MDL Number: MFCD08060062
• PubChem SID: 162063575
• PubChem CID: 23031941

CALCULATED PROPERTIES

• Acid pKa: -1.8068115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9918468
• LogD (pH = 7.4): 1.9997009
• Log P: 1.9998027
• Molar Refractivity: 46.7079 cm^3
• Polarizability: 18.26648 Å^3
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false