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| CAS No.: | 15717-17-6 |
|---|---|
| Name: | 2-Chlorothiobenzamide |
| Molecular Structure: | |
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|
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| Formula: | C7H6ClNS |
| Molecular Weight: | 171.65 |
| Synonyms: | Benzamide,o-chlorothio- (8CI);2-Chlorobenzenecarbothioamide;2-Chlorobenzothioamide;2-Chlorothiobenzamide;o-Chlorothiobenzamide; |
| Density: | 1.341 g/cm3 |
| Melting Point: | 65-69 ºC |
| Boiling Point: | 285 °C at 760 mmHg |
| Flash Point: | 126.2 °C |
| Appearance: | yellow powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 36/37/38-20/22-43-36-22 |
| Safety: | 37/39-26-36/37 |
| Transport Information: | UN2811 |
| PSA: | 58.11000 |
| LogP: | 2.67450 |
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Specification
The IUPAC name of 2-Chlorothiobenzamide is 2-chlorobenzenecarbothioamide. With the CAS registry number 15717-17-6, it is also named as 2-Chlorobenzene-1-carbothioamide. The product's categories are organic building blocks, sulfur compounds and thiocarbonyl compounds. In addition, it is yellow powder, its molecular formula is C7H6ClNS and molecular weight is 171.65.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 10.81; (6)ACD/BCF (pH 7.4): 10.81; (7)ACD/KOC (pH 5.5): 191.29; (8)ACD/KOC (pH 7.4): 191.29; (9)H bond acceptors: 1; (10)H bond donors: 2; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.33 Å2; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 47.33 cm3; (15)Molar Volume: 127.9 cm3; (16)Polarizability: 18.76×10-24cm3; (17)Surface Tension: 62 dyne/cm; (18)Density: 1.341 g/cm3; (19)Flash Point: 126.2 °C; (20)Melting point: 65-69 °C; (21)Enthalpy of Vaporization: 52.41 kJ/mol; (22)Boiling Point: 285 °C at 760 mmHg; (23)Vapour Pressure: 0.00287 mmHg at 25 °C.
Preparation of 2-Chlorothiobenzamide: this chemical can be prepared by Dithiophosphoric acid O,O'-diethyl ester and 2-Chloro-benzonitrile.
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This reaction needs H2O at temperature of 20 °C. The reaction time is 384 hours. The yield is 65 %.
Uses of 2-Chlorothiobenzamide: it can reacts with 2-Bromo-1-(5-nitro-furan-2-yl)-ethanone to get 2-(2-Chloro-phenyl)-4-(5-nitro-furan-2-yl)-thiazole.
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This reaction needs Ethanol to heating. The yield is 85 %.
When you are using this chemical, please be cautious about it as the following: 2-Chlorothiobenzamide is harmful by inhalation and if swallowed, and irritating to eyes, respiratory system and skin. Additionally, this chemical may cause sensitization by skin contact. When you use it, please wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
SMILES:S=C(c1ccccc1Cl)N
InChI:InChI=1/C7H6ClNS/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
InChIKey:FLQYOORLPNYQEV-UHFFFAOYAA
Std. InChI:InChI=1S/C7H6ClNS/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
Std. InChIKey:FLQYOORLPNYQEV-UHFFFAOYSA-N