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| CAS No.: | 51308-74-8 |
|---|---|
| Name: | Heptyl (4-(1-methylethyl)phenyl)methyl-3-pyridinylcarbonimidodithioate |
| Molecular Structure: | |
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|
|
| Formula: | C23H32 N2 S2 |
| Molecular Weight: | 400.652 |
| Synonyms: | Heptyl (4-(1-methylethyl)phenyl)methyl-3-pyridinylcarbonimidodithioate |
| Density: | 1.05g/cm3 |
| Boiling Point: | 530.2°Cat760mmHg |
| Flash Point: | 274.4°C |
| Hazard Symbols: | Moderately toxic by ingestion. |
| Safety: | Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and SOx. |
| PSA: | 75.85000 |
| LogP: | 7.82950 |
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Chemistry
Product Name: Heptyl (4-(1-methylethyl)phenyl)methyl 3-pyridinylcarbonimidodithioate (CAS NO.51308-74-8)
Molecular Formula: C23H32N2S2
Molecular Weight: 400.64358g/mol
Mol File: 51308-74-8.mol
Boiling point: 530.2 °C at 760 mmHg
Flash Point: 274.4 °C
Density: 1.05 g/cm3
Surface Tension: 38.2 dyne/cm
Enthalpy of Vaporization: 77.51 kJ/mol
Vapour Pressure: 8.6E-11 mmHg at 25°C
XLogP3-AA: 8.1
H-Bond Donor: 0
H-Bond Acceptor: 2
Structure Descriptors of Heptyl (4-(1-methylethyl)phenyl)methyl 3-pyridinylcarbonimidodithioate (CAS NO.51308-74-8):
IUPAC Name: 1-heptylsulfanyl-1-[(4-propan-2-ylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimine
Canonical SMILES: CCCCCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)C(C)C
InChI: InChI=1S/C23H32N2S2/c1-4-5-6-7-8-16-26-23(25-22-10-9-15-24-17-22)27-18-20-11-13-21(14-12-20)19(2)3/h9-15,17,19H,4-8,16,18H2,1-3H3
InChIKey: RHUROUFPNYQFHS-UHFFFAOYSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 1gm/kg (1000mg/kg) | United States Patent Document. Vol. #3899582, |
Safety Profile
Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and SOx.
Specification
Heptyl (4-(1-methylethyl)phenyl)methyl 3-pyridinylcarbonimidodithioate , its CAS NO. is 51308-74-8, the synonyms are Carbonimidodithioic acid, 3-pyridinyl-, heptyl (4-(1-methylethyl)phenyl)methyl ester ; CID180503 ; LS-52186 .