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| CAS No.: | 75907-82-3 |
|---|---|
| Name: | 2-FLUOROTHIOBENZAMIDE |
| Article Data: | 14 |
| Molecular Structure: | |
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|
|
| Formula: | C7H6FNS |
| Molecular Weight: | 155.196 |
| Synonyms: | 2-Fluorobenzenecarbothioamide;2-Fluorothiobenzamide;2-Fluorobenzenecarbothioamide;Benzenecarbothioamide, 2-fluoro-;2-Fluorothiobenzamide;amino(2-fluorophenyl)methane-1-thione; |
| Density: | 1.29 g/cm3 |
| Melting Point: | 80-84 °C |
| Boiling Point: | 247.5 °C at 760 mmHg |
| Flash Point: | 103.5 °C |
| Appearance: | Yellow crystalline powder |
| Hazard Symbols: |
 Xn;  Xi
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 26-36/37/38 |
| PSA: | 58.11000 |
| LogP: | 2.16020 |
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Specification
The Benzenecarbothioamide,2-fluoro-, with the CAS registry number 75907-82-3, has the IUPAC name of 2-fluorobenzenecarbothioamide. It is a kind of yellow crystalline powder, and belongs to the product category of Thioamide. And the molecular formula of the chemical is C7H6FNS.
The characteristics of Benzenecarbothioamide,2-fluoro- are as followings: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 4.18; (6)ACD/BCF (pH 7.4): 4.18; (7)ACD/KOC (pH 5.5): 96.85; (8)ACD/KOC (pH 7.4): 96.85; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.33Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 42.43 cm3; (15)Molar Volume: 120.2 cm3; (16)Polarizability: 16.82×10-24cm3; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 103.5 °C; (20)Enthalpy of Vaporization: 48.47 kJ/mol; (21)Boiling Point: 247.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0255 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C1=CC=C(C(=C1)C(=S)N)F
(2)InChI: InChI=1S/C7H6FNS/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
(3)InChIKey: IEMYDFIJEIAQCO-UHFFFAOYSA-N