2-chloro-5-nitro-1,3-benzoxazole

• ChemBase ID: 291846
• Molecular Formular: C7H3ClN2O3
• Molecular Mass: 198.56332
• Monoisotopic Mass: 197.98321965
• SMILES: [O-][N+](=O)c1cc2c(oc(Cl)n2)cc1
• Canonical SMILES: Clc1oc2c(n1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O3/c8-7-9-5-3-4(10(11)12)1-2-6(5)13-7/h1-3H
• InChIKey: JDESVZPWUYUPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitro-1,3-benzoxazole
• IUPAC Traditional name: 2-chloro-5-nitro-1,3-benzoxazole
• Synonyms: 2-Chloro-5-nitrobenzo[d]oxazole; 2-CHLORO-5-NITRO-1,3-BENZOXAZOLE

Database IDs

• CAS Number: 54120-91-1
• MDL Number: MFCD11111726
• PubChem SID: 180677377
• PubChem CID: 10352723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.173864
• LogD (pH = 7.4): 2.173864
• Log P: 2.173864
• Molar Refractivity: 44.0695 cm^3
• Polarizability: 17.813044 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%