2-(furan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 71664
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1(nc2c([nH]1)cccc2)c1occc1
• Canonical SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)
• InChIKey: UYJUZNLFJAWNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(furan-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-Furyl)-1H-benzimidazole; 2-(2-Furanyl)-1H-benzimidazole; Fuberidazole; 2-(2-Benzimidazolyl)furan; Voronit; Furidazol; Fuberidazole; 2-(Fur-2-yl)-1H-benzimidazole; Fuberidazole; 2-(2-呋喃基)-1H-苯并咪唑; 麦穗宁

Database IDs

• CAS Number: 3878-19-1
• EC Number: 223-404-0
• MDL Number: MFCD00055496
• Beilstein Number: 153833
• PubChem SID: 24899152; 24869031; 162037122
• PubChem CID: 19756
• Chemspider ID: 18609
• Wikipedia Title: Fuberidazole

CALCULATED PROPERTIES

• Log P: 2.3445208
• Molar Refractivity: 62.461 cm^3
• Polarizability: 21.833097 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.10502
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.333418
• LogD (pH = 7.4): 2.3436286

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: DD9010000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-22-23-50/53; 22-50/53
• Safety Statements: 22-60-61; 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H330-H410
• GHS Precautionary statements: P260-P273-P280-P284-P310-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Application(s): Seed dressing fungicide
• Empirical Formula (Hill Notation): C11H8N2O

DETAILS

Sigma Aldrich - 45515

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

• Weidenhagen, R., Ber., 1936, 69, 2271, (synth)
• U.S. Pat., 1964, 3 546 813; CA, 64, 14900g
• Specht, W., Pflanzenschutz-Nachr., 1977, 30, 55, (detn)
• Reddy, V.P. et al., Indian J. Chem., Sect. B, 1983, 22, 917, (synth)
• Pesticide Manual, 9th edn., 1991, No. 6820
• Agrochemicals Handbook, 3rd edn., Royal Society of Chemistry, 1992, A219
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, FQK000