(phenylselanyl)formonitrile

• ChemBase ID: 7900
• Molecular Formular: C7H5NSe
• Molecular Mass: 182.0813
• Monoisotopic Mass: 182.95872017
• SMILES: c1cccc(c1)[Se]C#N
• Canonical SMILES: N#C[Se]c1ccccc1
• InChI: InChI=1S/C7H5NSe/c8-6-9-7-4-2-1-3-5-7/h1-5H
• InChIKey: NODWRXQVQYOJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylselanyl)formonitrile
• IUPAC Traditional name: (phenylselanyl)formonitrile
• Synonyms: Phenyl selenocyanate; Phenylselenocyanate; 硒氰酸苯酯

Database IDs

• CAS Number: 2179-79-5
• MDL Number: MFCD00216944
• Beilstein Number: 1617370
• PubChem SID: 24873184; 160971207
• PubChem CID: 555340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6396
• LogD (pH = 7.4): 1.6396
• Log P: 1.6396
• Molar Refractivity: 45.2448 cm^3
• Polarizability: 11.992111 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117 °C/12 mmHg(lit.); 116-117°C/12mm; 116-117°C/12mm
• Flash Point: >110°C(230°F); 109 °C; 228.2 °F
• Density: 1.484; 1.484 g/mL at 25 °C(lit.)
• Refractive Index: 1.6030; n20/D 1.603(lit.)

Safety Information

• Storage Warning: TOXIC
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3440; UN3440
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H373-H400-H410; H301-H331-H373-H410
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P405-P501A; P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3440 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 98%
• Linear Formula: C6H5SeCN

DETAILS

Sigma Aldrich - 498254

Packaging
5 g in glass bottle