[(2-nitrophenyl)selanyl]formonitrile

• ChemBase ID: 75134
• Molecular Formular: C7H4N2O2Se
• Molecular Mass: 227.07886
• Monoisotopic Mass: 227.94379838
• SMILES: [Se](c1c(cccc1)[N+](=O)[O-])C#N
• Canonical SMILES: N#C[Se]c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O2Se/c8-5-12-7-4-2-1-3-6(7)9(10)11/h1-4H
• InChIKey: LHBLJWULWKQRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-nitrophenyl)selanyl]formonitrile
• IUPAC Traditional name: [(2-nitrophenyl)selanyl]formonitrile
• Synonyms: 2-Nitrophenylselenocyanate; 2-Nitrophenyl selenocyanate; 2-Nitrophenyl selenocyanate; 2-硝基苯基硒基氰酸酯

Database IDs

• CAS Number: 51694-22-5
• EC Number: 257-350-4
• MDL Number: MFCD00043146
• Beilstein Number: 1309777
• PubChem SID: 24862498; 162040052
• PubChem CID: 103931

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5932
• LogD (pH = 7.4): 1.5932
• Log P: 1.5932
• Molar Refractivity: 51.5653 cm^3
• Polarizability: 14.21178 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-141°C; 140-142 °C(lit.)

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3282; UN3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H331-H373-H410; H301-H331-H373-H400-H410
• GHS Precautionary statements: P260-P261-P301+P310-P321-P405-P501A; P261-P273-P301 + P310-P311-P501
• RID/ADR: UN 3282 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: O2NC6H4SeCN

DETAILS

Sigma Aldrich - 365246

Packaging
1 g in glass bottle