2,1,3-benzoselenadiazole

• ChemBase ID: 120481
• Molecular Formular: C6H4N2Se
• Molecular Mass: 183.06936
• Monoisotopic Mass: 183.95396914
• SMILES: [se]1nc2c(n1)cccc2
• Canonical SMILES: c1ccc2c(c1)n[se]n2
• InChI: InChI=1S/C6H4N2Se/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
• InChIKey: AYTPIVIDHMVGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoselenadiazole
• IUPAC Traditional name: 2,1,3-benzoselenadiazole
• Synonyms: benzo[c][1,2,5]selenadiazole; Piaselenole; 2,1,3-Benzoselenadiazole; 苤硒脑; 2,1,3-苯并硒二唑

Database IDs

• CAS Number: 273-15-4
• EC Number: 205-986-8
• MDL Number: MFCD00022886
• PubChem SID: 162214834; 24891556
• PubChem CID: 67503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8856999
• LogD (pH = 7.4): 1.8857
• Log P: 1.8857
• Molar Refractivity: 43.8995 cm^3
• Polarizability: 11.764699 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-77 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3283 6.1/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H4N2Se