2,1,3-benzoxadiazole

• ChemBase ID: 82773
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: o1nc2ccccc2n1
• Canonical SMILES: c1ccc2c(c1)non2
• InChI: InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
• InChIKey: AWBOSXFRPFZLOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazole
• IUPAC Traditional name: benzofurazan
• Synonyms: 2,1,3-Benzoxadiazole; Benzofurazan; Benzofurazan; 2,1,3-Benzoxadiazole; 苯并呋咱

Database IDs

• CAS Number: 273-09-6
• MDL Number: MFCD00068064
• Beilstein Number: 112261
• PubChem SID: 24883733; 162069892
• PubChem CID: 67501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3232685
• LogD (pH = 7.4): 1.3232685
• Log P: 1.3232685
• Molar Refractivity: 32.1348 cm^3
• Polarizability: 12.967633 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.); 47-51°C; 52-55°C
• Boiling Point: 75-85 °C/20 mmHg(lit.); 75-85°C/20mm; 80°C/20mm
• Flash Point: 168.8 °F; 76 °C; 76°C; 76°C(169°F)

Safety Information

• Storage Warning: Irritant
• RTECS: DM2580000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%

DETAILS

Sigma Aldrich - 650137

包装
1 g in glass bottle