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CAS No.: | 56891-69-1 |
---|---|
Name: | Ethyl 3-cyano-2-mercapto-6-methylisonicotinate |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H10 N2 O2 S |
Molecular Weight: | 222.268 |
Synonyms: | Isonicotinicacid, 3-cyano-1,2-dihydro-6-methyl-2-thioxo-, ethyl ester (6CI) |
Density: | 1.29g/cm3 |
Melting Point: | 214 ºC |
Boiling Point: | 302.8°Cat760mmHg |
Flash Point: | 136.9°C |
Hazard Symbols: | |
Risk Codes: | R20/21/22;R36/37/38 |
PSA: | 101.78000 |
LogP: | 1.72708 |
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Molecule structure of Ethyl 3-cyano-2-mercapto-6-methylisonicotinate (CAS NO.56891-69-1):
IUPAC Name: 3-Cyano-4-ethoxycarbonyl-6-methylpyridine-2-thiolate
Molecular Weight: 222.2636 [g/mol]
Molecular Formula: C10H10N2O2S
Index of Refraction: 1.59
Molar Refractivity: 58 cm3
Molar Volume: 171.6 cm3
Surface Tension: 58.5 dyne/cm
Density: 1.29 g/cm3
Melting Point: 214 °C
Sensitive: air sensitive
Flash Point: 136.9 °C
Enthalpy of Vaporization: 54.3 kJ/mol
Boiling Point: 302.8 °C at 760 mmHg
Vapour Pressure: 0.000971 mmHg at 25 °C
XLogP3-AA: 1.7
H-Bond Acceptor: 5
Rotatable Bond Count: 3
Exact Mass: 221.038473
MonoIsotopic Mass: 221.038473
Topological Polar Surface Area: 63
Heavy Atom Count: 15
Formal Charge: -1
Complexity: 286
Canonical SMILES: CCOC(=O)C1=CC(=NC(=C1C#N)[S-])C
InChI: InChI=1S/C10H10N2O2S/c1-3-14-10(13)7-4-6(2)12-9(15)8(7)5-11/h4H,3H2,1-2H3,(H,12,15)/p-1
InChIKey of Ethyl 3-cyano-2-mercapto-6-methylisonicotinate (CAS NO.56891-69-1): WBMMFDGNOQLZNF-UHFFFAOYSA-M
Hazard Codes: Xi, Xn
Risk Statements 20/21/22-36/37/38
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements 22-36/37/39-26
S22:Do not breathe dust.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: 3276
Hazard Note: Irritant
HazardClass: 6.1
PackingGroup: III
Ethyl 3-cyano-2-mercapto-6-methylisonicotinate (CAS NO.56891-69-1) is also called Ethyl 3-cyano-6-methyl-2-thioxo-1,2-dihydropyridine-4-carboxylate ; 3-Cyano-4-(ethoxycarbonyl)-6-methylpyridine-2-thiol .