2-(chloromethyl)-6-nitro-1,3-benzoxazole

• ChemBase ID: 41939
• Molecular Formular: C8H5ClN2O3
• Molecular Mass: 212.5899
• Monoisotopic Mass: 211.99886971
• SMILES: c1c(cc2c(c1)nc(o2)CCl)[N+](=O)[O-]
• Canonical SMILES: ClCc1nc2c(o1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H5ClN2O3/c9-4-8-10-6-2-1-5(11(12)13)3-7(6)14-8/h1-3H,4H2
• InChIKey: LPTHKRDEKSFWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-nitro-1,3-benzoxazole
• IUPAC Traditional name: 2-(chloromethyl)-6-nitro-1,3-benzoxazole
• Synonyms: 2-(Chloromethyl)-6-nitro-1,3-benzoxazole

Database IDs

• CAS Number: 221638-74-0
• MDL Number: MFCD00775454
• PubChem SID: 162046702
• PubChem CID: 2764190

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.920258
• LogD (pH = 7.4): 1.9202582
• Log P: 1.9202582
• Molar Refractivity: 48.2375 cm^3
• Polarizability: 19.441952 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 70 °C; 69-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%