5-chloro-7-nitro-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 88650
• Molecular Formular: C7H3ClN2O4
• Molecular Mass: 214.56272
• Monoisotopic Mass: 213.97813427
• SMILES: o1c2c(cc(cc2[nH]c1=O)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cc2[nH]c(=O)oc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O4/c8-3-1-4-6(14-7(11)9-4)5(2-3)10(12)13/h1-2H,(H,9,11)
• InChIKey: CRZGVTHVMCEWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-nitro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-chloro-7-nitro-3H-1,3-benzoxazol-2-one
• Synonyms: 5-Chloro-2,3-dihydro-7-nitro-2-oxo-1,3-benzoxazole; 5-Chloro-7-nitro-1,3-benzoxazol-2(3H)-one; 5-Chloro-7-nitro-2(3H)-benzoxazolone

Database IDs

• CAS Number: 811810-67-0
• PubChem SID: 162075571
• PubChem CID: 29976111

CALCULATED PROPERTIES

• Acid pKa: 9.2176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8755764
• LogD (pH = 7.4): 1.8694247
• Log P: 1.8756555
• Molar Refractivity: 48.3937 cm^3
• Polarizability: 17.342213 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Off-White Solid

Safety Information

• Storage Warning: Harmful/Irritant

DETAILS

Toronto Research Chemicals - C373915

An intermediate in the synthesis of Bifeprunox, which is used as an antipsychotic compound.