3-CARBOXYPHENYL ISOTHIOCYANATE

The Benzoic acid,3-isothiocyanato-, with the CAS registry number 2131-63-7, is also known as 3-Carboxyphenyl isothiocyanate. This chemical's molecular formula is C₈H₅NO₂S and molecular weight is 179.2. What's more, its systematic name is 3-Isothiocyanatobenzoic acid.

Physical properties of Benzoic acid,3-isothiocyanato- are: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): -0.06; (5)ACD/BCF (pH 5.5): 1.84; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.95; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 70.75 Å²; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 48.94 cm³; (15)Molar Volume: 140.7 cm³; (16)Polarizability: 19.4×10^-24 cm³; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 184.4 °C; (20)Enthalpy of Vaporization: 66.4 kJ/mol; (21)Boiling Point: 381.2 °C at 760 mmHg; (22)Vapour Pressure: 1.72E-06 mmHg at 25°C.

Uses of Benzoic acid,3-isothiocyanato-: it can be used to produce 3-[3-(3-carboxy-phenyl)-thioureido]-1H-pyrazole-4-carboxylic acid ethyl ester at the temperatur of 55 °C. It will need solvent dimethylformamide with the reaction time of 8 hours. The yield is about 35%.

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

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)N=C=S)C(=O)O
(2)InChI: InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)
(3)InChIKey: PJRBPKOOGLKPFB-UHFFFAOYSA-N