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| CAS No.: | 4621-66-3 |
|---|---|
| Name: | THIONICOTINAMIDE |
| Article Data: | 42 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H6N2S |
| Molecular Weight: | 138.193 |
| Synonyms: | Nicotinamide,thio- (6CI,7CI,8CI);3-(Aminothiocarbonyl)pyridine;3-Thioamidopyridine;3-Thiocarbamoylpyridine;NSC18336;Nicotinic acid thioamide;Thio-3-pyridinecarboxamide; |
| EINECS: | 225-036-6 |
| Density: | 1.265 g/cm3 |
| Melting Point: | 185-190 °C |
| Boiling Point: | 278.869 °C at 760 mmHg |
| Flash Point: | 122.456 °C |
| Appearance: | yellow powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 71.00000 |
| LogP: | 1.41610 |
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Chemistry
IUPAC Name: pyridine-3-carbothioamide
Empirical Formula: C6H6N2S
Molecular Weight: 138.1902g/mol
EINECS: 225-036-6
Structure of 3-Pyridinecarbothioamide (CAS NO.4621-66-3):
Index of Refraction: 1.664
Molar Refractivity: 40.53 cm3
Molar Volume: 109.2 cm3
Polarizability: 16.06×10-24cm3
Surface Tension: 71.2 dyne/cm
Density: 1.265 g/cm3
Flash Point: 122.5 °C
Enthalpy of Vaporization: 51.75 kJ/mol
Melting Point: 185-190 °C
Boiling Point: 278.9 °C at 760 mmHg
Vapour Pressure: 0.00415 mmHg at 25°C
Chemical Properties: yellow powder
Canonical SMILES: C1=CC(=CN=C1)C(=S)N
InChI: InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKey: XQWBMZWDJAZPPX-UHFFFAOYSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD25 | intraperitoneal | 105mg/kg (105mg/kg) | Journal of Pharmaceutical Sciences. Vol. 64, Pg. 528, 1975. | |
| mouse | LD50 | oral | 1750mg/kg (1750mg/kg) | Journal of Organic Chemistry. Vol. 19, Pg. 753, 1954. |
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 22-36/37/38
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36-26
S24/25:Avoid contact with skin and eyes.
S36:Wear suitable protective clothing.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RTECS: QS4488000
Specification
3-Pyridinecarbothioamide , its cas register number is 4621-66-3. It also can be called 3-Thioamidopyridine ; 3-Thiocarbamoylpyridine ; 5-22-02-00187 (Beilstein Handbook Reference) ; BRN 0109593 ; NSC 18336 ;
Nicotinothioamide ; Thio-3-pyridinecarboxamide ; Thionicotinamide . 3-Pyridinecarbothioamide (CAS NO.4621-66-3) is irritating to eyes, respiratory system and skin and it's harmful if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.