2-(chloromethyl)-4-nitro-1,3-benzoxazole

• ChemBase ID: 44479
• Molecular Formular: C8H5ClN2O3
• Molecular Mass: 212.5899
• Monoisotopic Mass: 211.99886971
• SMILES: c1(cccc2c1nc(o2)CCl)[N+](=O)[O-]
• Canonical SMILES: ClCc1oc2c(n1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H5ClN2O3/c9-4-7-10-8-5(11(12)13)2-1-3-6(8)14-7/h1-3H,4H2
• InChIKey: RTWKRGSOUYVHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-nitro-1,3-benzoxazole
• IUPAC Traditional name: 2-(chloromethyl)-4-nitro-1,3-benzoxazole
• Synonyms: 2-(Chloromethyl)-4-nitro-1,3-benzoxazole

Database IDs

• CAS Number: 143708-26-3
• MDL Number: MFCD09027181
• PubChem SID: 162049242
• PubChem CID: 9990776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9202582
• LogD (pH = 7.4): 1.9202582
• Log P: 1.9202582
• Molar Refractivity: 49.2417 cm^3
• Polarizability: 19.449072 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%