Selenocyanic acid,2-nitrophenyl ester supplier

Name
2-NITROPHENYL SELENOCYANATE
EINECS 257-350-4
CAS No. 51694-22-5
Article Data19
CAS DataBase
Density
Solubility
Melting Point 140-142 °C(lit.)
Formula C₇H₄N₂O₂Se
Boiling Point 345.2 °C at 760 mmHg
Molecular Weight 227.081
Flash Point 162.6 °C
Transport Information UN 3282 6.1/PG 3
Appearance dark brown crystalline solid
Safety 1309777
Risk Codes 1309777
Molecular Structure
Hazard Symbols 1309777
Synonyms 2-Nitrophenylselenocyanate;o-Nitrophenyl selenocyanate;o-Nitrophenyl selenocyanide;o-Nitrophenylselenyl cyanide;2-Nitrophenyl selenocyanic acid;Selenocyanic acid, 2-nitrophenyl ester;
PSA
LogP

Selenocyanic acid,2-nitrophenyl ester Specification

The Selenocyanic acid,2-nitrophenyl ester, with the CAS registry number 51694-22-5 and EINECS registry number 257-350-4, has the systematic name of 2-nitrophenyl selenocyanate. It is a kind of dark brown crystalline solid, and belongs to the following product categories: Building Blocks; Organic Building Blocks; Selenium Compounds. And the molecular formula of the chemical is C₇H₄N₂O₂Se.

The characteristics of Selenocyanic acid,2-nitrophenyl ester are as followings: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 41.96; (6)ACD/BCF (pH 7.4): 41.96; (7)ACD/KOC (pH 5.5): 504.95; (8)ACD/KOC (pH 7.4): 504.95; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 69.61 Å²; (13)Flash Point: 162.6 °C; (14)Enthalpy of Vaporization: 58.92 kJ/mol; (15)Boiling Point: 345.2 °C at 760 mmHg; (16)Vapour Pressure: 6.26E-05 mmHg at 25°C.

Uses of Selenocyanic acid,2-nitrophenyl ester: It can react with 6-bromo-hexanoic acid methyl ester to produce 6-(2-nitro-phenylselanyl)-hexanoic acid methyl ester. This reaction will need reagent NaBH₄, and the menstruum ethanol. The reaction time is 13 hours with ambient temperature, and the yield is about 68%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#C[Se]c1ccccc1[N+]([O-])=O
(2)InChI: InChI=1/C7H4N2O2Se/c8-5-12-7-4-2-1-3-6(7)9(10)11/h1-4H
(3)InChIKey: LHBLJWULWKQRON-UHFFFAOYAV

Product Name

2-NITROPHENYL SELENOCYANATE

Selenocyanic acid,2-nitrophenyl ester Specification

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