4-(chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole

• ChemBase ID: 244356
• Molecular Formular: C10H7ClN2O3
• Molecular Mass: 238.62718
• Monoisotopic Mass: 238.01451977
• SMILES: n1c(occ1CCl)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: ClCc1coc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7ClN2O3/c11-5-8-6-16-10(12-8)7-1-3-9(4-2-7)13(14)15/h1-4,6H,5H2
• InChIKey: JDNZYRXCPGOUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole

Database IDs

• MDL Number: MFCD11845031
• PubChem SID: 164300266
• PubChem CID: 15555115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.548605
• LogD (pH = 7.4): 2.5486057
• Log P: 2.5486057
• Molar Refractivity: 68.5384 cm^3
• Polarizability: 22.191933 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%