The IUPAC name of 2-Nitrophenyl isothiocyanate is 1-isothiocyanato-2-nitrobenzene. With the CAS registry number 2719-30-4, it is also named as Benzene, 1-isothiocyanato-2-nitro-. The product is yellow solid, which should be closed in a cool and dry place. In addition, its molecular formula is C₇H₄N₂O₂S and molecular weight is 180.18.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.78; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 438.92; (6)ACD/BCF (pH 7.4): 438.92; (7)ACD/KOC (pH 5.5): 2710.35; (8)ACD/KOC (pH 7.4): 2710.35; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 90.27 Å²; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 48.29 cm³; (15)Molar Volume: 135.4 cm³; (16)Polarizability: 19.14×10^-24cm³; (17)Surface Tension: 52 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 150.5 °C; (20)Melting Point: 73 °C; (21)Enthalpy of Vaporization: 54.48 kJ/mol; (22)Boiling Point: 325.3 °C at 760 mmHg; (23)Vapour Pressure: 0.000441 mmHg at 25 °C.

Preparation of 2-Nitrophenyl isothiocyanate: this chemical can be prepared by the reaction of 2-nitro-benzenesulfenyl chloride with trimethyl-silanecarbonitrile.



This reaction needs CH₂Cl₂ at temperature of 0 °C. The yield is 90 %.

Uses of 2-Nitrophenyl isothiocyanate: it can react with pyridin-2-ylamine to get 2-nitrophenyl(2-pyridyl)thiourea.



This reaction needs benzene at ambient temperature for 5 min. The yield is 75 %.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. It also irritates to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, please take off immediately all contaminated clothing.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CC=C(C(=C1)N=C=S)[N+](=O)[O-]
(2)InChI: InChI=1S/C7H4N2O2S/c10-9(11)7-4-2-1-3-6(7)8-5-12/h1-4H
(3)InChIKey: CBWJHIXSVFDERH-UHFFFAOYSA-N