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Benzoic acid,4-isothiocyanato-, ethyl ester

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Benzoic acid,4-isothiocyanato-, ethyl ester

EINECS 214-880-0
CAS No. 1205-06-7 Density 1.14 g/cm3
PSA 70.75000 LogP 2.59760
Solubility 18.65mg/L(25 oC) Melting Point 57 °C
Formula C10H9NO2S Boiling Point 327.5 °C at 760 mmHg
Molecular Weight 207.253 Flash Point 151.9 °C
Transport Information N/A Appearance White to yellow Solid
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 1205-06-7 (4-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE) Hazard Symbols CorrosiveC,ToxicT,IrritantXi

Benzoicacid, p-isothiocyanato-, ethyl ester (7CI,8CI);4-(Ethoxycarbonyl)phenylisothiocyanate;4-Carbethoxyphenyl isothiocyanate;Ethyl4-isothiocyanatobenzoate;NSC 294821;p-Carbethoxyphenyl isothiocyanate;

Article Data 18

Benzoic acid,4-isothiocyanato-, ethyl ester Specification

The Benzoic acid,4-isothiocyanato-, ethyl ester is an organic compound with the formula C10H9NO2S. The IUPAC name of this chemical is ethyl 4-isothiocyanatobenzoate. With the CAS registry number 1205-06-7, it is also named as 4-Ethoxycarbonylphenyl isothiocyanate. The product's category is Phenyls & Phenyl-Het. Besides, it should be stored in a closed cool and dry place.

Physical properties about Benzoic acid,4-isothiocyanato-, ethyl ester are: (1)ACD/LogP: 4.12; (2)ACD/LogD (pH 5.5): 4.12; (3)ACD/LogD (pH 7.4): 4.12; (4)ACD/BCF (pH 5.5): 795.75; (5)ACD/BCF (pH 7.4): 795.75; (6)ACD/KOC (pH 5.5): 4149.31; (7)ACD/KOC (pH 7.4): 4149.31; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 70.75 Å2; (11)Index of Refraction: 1.558; (12)Molar Refractivity: 58.51 cm3; (13)Molar Volume: 181.3 cm3; (14)Polarizability: 23.19×10-24cm3; (15)Surface Tension: 38.4 dyne/cm; (16)Density: 1.14 g/cm3; (17)Flash Point: 151.9 °C; (18)Enthalpy of Vaporization: 56.98 kJ/mol; (19)Boiling Point: 327.5 °C at 760 mmHg; (20)Vapour Pressure: 0.000201 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-amino-benzoic acid ethyl ester and thiocarbonyl dichloride. This reaction will need reagent chloroform, water.

Uses of Benzoic acid,4-isothiocyanato-, ethyl ester: it can be used to produce 4-(3-carbamoyl-4,5-dioxo-2-thioxo-pyrrolidin-1-yl)-benzoic acid ethyl ester at ambient temperature. It will need solvent dimethylformamide with reaction time of 10 hours. The yield is about 87%.

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. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/c1ccc(cc1)C(=O)OCC
(2)InChI: InChI=1/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3
(4)Std. InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3

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