4-HYDROXYPHENYLISOTHIOCYANATE

The Phenol, 4-isothiocyanato-, with the CAS registry number 2131-60-4, is also known as 4-Hydroxyphenyl isothiocyanate. This chemical's molecular formula is C₇H₅NOS and molecular weight is 151.19. What's more, its IUPAC name is 4-Isothiocyanatophenol.

Physical properties about Phenol, 4-isothiocyanato- are: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 71.17; (6)ACD/BCF (pH 7.4): 69.96; (7)ACD/KOC (pH 5.5): 736.99; (8)ACD/KOC (pH 7.4): 724.47; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 53.68 Å²; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 43.48 cm³; (15)Molar Volume: 127.2 cm³; (16)Polarizability: 17.23×10^-24 cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 138.6 °C; (20)Enthalpy of Vaporization: 56.78 kJ/mol; (21)Boiling Point: 305.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000453 mmHg at 25 °C.

Preparation of Phenol, 4-isothiocyanato-: this chemical is prepared by reaction of 4-Amino-phenol with Carbon disulfide. This reaction needs reagents Et₃N and 30 % H₂O₂. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 0.5 hour with reaction temperature of 0-10 °C. The yield is about 84 %.

Uses of Phenol, 4-isothiocyanato-: it is used to produce other chemicals. For example, it is used to produce 6-Butylsulfanyl-naphthalene-2-carboxylic acid 4-isothiocyanato-phenyl ester. This reaction needs reagents DCC and 4-(N-Pyrrolidino)pyridine. The yield is about 65 %.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N\c1ccc(O)cc1
(2) InChI: InChI=1/C7H5NOS/c9-7-3-1-6(2-4-7)8-5-10/h1-4,9H
(3) InChIKey: HIPHYBWWZWRZOV-UHFFFAOYAL