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Cas Database |
| Name |
Thiocyanic acid, phenyl ester |
EINECS | N/A |
| CAS No. | 5285-87-0 | Density | 1.18g/cm3 |
| PSA | 49.09000 | LogP | 2.25978 |
| Solubility | N/A | Melting Point |
210-212 °C |
| Formula | C7H5NS | Boiling Point | 232.5°Cat760mmHg |
| Molecular Weight | 135.189 | Flash Point | 94.4°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | A poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits toxic vapors of NOx and SOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | A poison by ingestion. |
| Synonyms |
Thiocyanic acid,phenyl ester;Thiocyanic acid, phenyl ester;Phenylrhodanid [German];phenylthiocyanate;Thiocyanatobenzene;Phenylrhodanid;phenylthiocarbonitrile;Phenylthiocyanat; |
Article Data | 36 |
Thiocyanic acid, phenyl ester Chemical Properties
Molecule structure of Thiocyanic acid, phenyl ester (CAS NO.5285-87-0) :
IUPAC Name: phenyl thiocyanate
Molecular Weight: 135.1863 g/mol
Molecular Formula: C7H5NS
Density: 1.18 g/cm3
Boiling Point: 232.5 °C at 760 mmHg
Flash Point: 94.4 °C
Index of Refraction: 1.605
Molar Refractivity: 39.33 cm3
Molar Volume: 114.2 cm3
Polarizability: 15.59×10-24 cm3
Surface Tension: 51.1 dyne/cm
Enthalpy of Vaporization: 46.92 kJ/mol
Vapour Pressure: 0.0588 mmHg at 25 °C
XLogP3: 2.5
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Exact Mass: 135.01427
MonoIsotopic Mass: 135.01427
Topological Polar Surface Area: 23.8
Heavy Atom Count: 9
Complexity: 118
Canonical SMILES: C1=CC=C(C=C1)SC#N
InChI: InChI=1S/C7H5NS/c8-6-9-7-4-2-1-3-5-7/h1-5H
InChIKey of Thiocyanic acid, phenyl ester (CAS NO.5285-87-0) : YXCDJKQYFBEAOU-UHFFFAOYSA-N
Thiocyanic acid, phenyl ester Toxicity Data With Reference
| 1. | ipr-rat LDLo:40 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 16 (1966),870. | ||
| 2. | orl-mus LD50:80 mg/kg | JJPAAZ Japanese Journal of Pharmacology. 3 (1954),99. | ||
| 3. | ipr-mus LD50:20 mg/kg | JJPAAZ Japanese Journal of Pharmacology. 3 (1954),99. | ||
| 4. | scu-mus LD50:80 mg/kg | JJPAAZ Japanese Journal of Pharmacology. 3 (1954),99. | ||
| 5. | ivn-mus LD50:6700 µg/kg | JJPAAZ Japanese Journal of Pharmacology. 3 (1954),99. | ||
| 6. | ivn-rbt LDLo:40 mg/kg | AEPPAE Naunyn-Schmiedeberg’s Archiv fuer Experimentelle Pathologie und Pharmakologie. 150 (1930),257. |
Thiocyanic acid, phenyl ester Safety Profile
A poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits toxic vapors of NOx and SOx.
Thiocyanic acid, phenyl ester Specification
Thiocyanic acid, phenyl ester (CAS NO.5285-87-0 ) is also called 4-06-00-01536 (Beilstein Handbook Reference) ; BRN 1858906 ; Phenyl thiocyanate ; Phenylrhodanid ; Phenylrhodanid [German] ; Thiocyanatobenzene .
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