4-nitro-2,1,3-benzoselenadiazole

• ChemBase ID: 151391
• Molecular Formular: C6H3N3O2Se
• Molecular Mass: 228.06692
• Monoisotopic Mass: 228.93904735
• SMILES: c1cc2c(c(c1)[N+](=O)[O-])n[se]n2
• Canonical SMILES: [O-][N+](=O)c1cccc2c1n[se]n2
• InChI: InChI=1S/C6H3N3O2Se/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
• InChIKey: PUKFAFPOBCMYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,1,3-benzoselenadiazole
• IUPAC Traditional name: 4-nitro-2,1,3-benzoselenadiazole
• Synonyms: 4-Nitro-2,1,3-benzoselenadiazole; 4-硝基-2,1,3-苯并硒二唑

Database IDs

• CAS Number: 20718-41-6
• MDL Number: MFCD00182136
• PubChem SID: 162245545; 24870390
• PubChem CID: 4161717

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8393
• LogD (pH = 7.4): 1.8393
• Log P: 1.8393
• Molar Refractivity: 51.2242 cm^3
• Polarizability: 13.999833 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 °C (dec.)(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: 95%
• Empirical Formula (Hill Notation): C6H3N3O2Se

DETAILS

Sigma Aldrich - 467235

Packaging
25 g in glass bottle