2-methyl-6-nitro-1,3-benzoxazole

• ChemBase ID: 40322
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: n1c(oc2c1ccc(c2)[N+](=O)[O-])C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c1-5-9-7-3-2-6(10(11)12)4-8(7)13-5/h2-4H,1H3
• InChIKey: DPVZLXWUFYMLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitro-1,3-benzoxazole
• IUPAC Traditional name: 2-methyl-6-nitro-1,3-benzoxazole
• Synonyms: 2-Methyl-6-nitro-1,3-benzoxazole; 2-methyl-6-nitrobenzoxazole; 2-Methyl-6-nitrobenzoxazole; 2-甲基-6-硝基苯并噁唑

Database IDs

• CAS Number: 5683-43-2
• EC Number: 227-149-6
• MDL Number: MFCD00022848
• PubChem SID: 162045085
• PubChem CID: 79766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3829123
• LogD (pH = 7.4): 1.3829143
• Log P: 1.3829143
• Molar Refractivity: 43.4843 cm^3
• Polarizability: 17.479988 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C; 157 - 158 °C; 157-158°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%; 98%