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

• ChemBase ID: 40657
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: n1c2cc(ccc2oc1C)[N+](=O)[O-]
• Canonical SMILES: Cc1oc2c(n1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3
• InChIKey: UCZSXRHVXKAGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitro-1,3-benzoxazole
• IUPAC Traditional name: 2-methyl-5-nitro-1,3-benzoxazole
• Synonyms: 2-Methyl-5-nitro-1,3-benzoxazole

Database IDs

• CAS Number: 32046-51-8
• MDL Number: MFCD00466748
• PubChem SID: 162045420
• PubChem CID: 737587

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.382914
• LogD (pH = 7.4): 1.3829143
• Log P: 1.3829143
• Molar Refractivity: 44.4885 cm^3
• Polarizability: 17.480099 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

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

Product Information

• Purity: >95%