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| CAS No.: | 7366-56-5 |
|---|---|
| Name: | (4-CARBOXYPHENYL)THIOUREA |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C8H8N2O2S |
| Molecular Weight: | 196.23 |
| Synonyms: | Benzoicacid, p-(thioureido)- (6CI,7CI,8CI);(p-Carboxyphenyl)thiourea;4-Carboxyphenylthiourea;4-Thioureidobenzoic acid;4-[(Aminothioxomethyl)amino]benzoic acid;N-(4-Carboxyphenyl)thiourea;NSC49255;Thiourea, 4-carboxyphenyl-; |
| EINECS: | 230-910-5 |
| Density: | 1.508 g/cm3 |
| Melting Point: | 255 °C |
| Boiling Point: | 394.3 °C at 760 mmHg |
| Flash Point: | 192.3 °C |
| Appearance: | white solid |
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | 2811 |
| PSA: | 107.44000 |
| LogP: | 1.81360 |
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Specification
This chemical is called Benzoic acid,4-[(aminothioxomethyl)amino]-, and its UPAC name is 4-(carbamothioylamino)benzoic acid. With the molecular formula of C8H8N2O2S, its molecular weight is 196.23. The CAS registry number of this chemical is 7366-56-5. Additionally, this chemical should be stored in the cool and dry place.
Other characteristics of the Benzoic acid,4-[(aminothioxomethyl)amino]- can be summarised as followings: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3.26; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 64.87 Å2; (11)Index of Refraction: 1.761; (12)Molar Refractivity: 53.61 cm3; (13)Molar Volume: 130 cm3; (14)Polarizability: 21.25×10-24cm3; (15)Surface Tension: 92.9 dyne/cm; (16)Density: 1.508 g/cm3; (17)Flash Point: 192.3 °C; (18)Enthalpy of Vaporization: 67.95 kJ/mol; (19)Boiling Point: 394.3 °C at 760 mmHg; (20)Vapour Pressure: 6.32E-07 mmHg at 25°C.
Uses of this chemical: The Benzoic acid,4-[(aminothioxomethyl)amino]- could react with bis-(4-methoxy-phenyl)-ethanedione, and obtain the 4-[4,4-bis-(4-methoxy-phenyl)-5-oxo-2-thioxo-imidazolidin-1-yl]-benzoic acid. This reaction needs the reagent of Na, and the solvent of ethanol. The yield is 70 %. In addition, this reaction should be taken for 8 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. It's harmful if swallowed. You should wear suitable protective clothing when you use it. In case of contacting 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(Nc1ccc(cc1)C(=O)O)N
2.InChI: InChI=1/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
3.InChIKey: FOYDMXZTPAEILY-UHFFFAOYAY