-
Name
Thiocyanatoacetic acid cyclohexyl ester
- EINECS
- CAS No. 5349-27-9
- Density 1.16g/cm3
- Solubility
- Melting Point
- Formula C9H13NO2S
- Boiling Point 314.1°Cat760mmHg
- Molecular Weight 199.29
- Flash Point 143.8°C
- Transport Information
- Appearance
- Safety Moderately toxic by ingestion. An eye irritant. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also ESTERS and THIOCYANATES.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms thiocyanato-acetic acid cyclohexyl ester;Cyklohexylthiokyanoacetat;Thiocyanatoacetate cyclohexyl ester;Thiocyanato-essigsaeure-cyclohexylester;Cyklohexylester kyseliny thiokyanooctove;ACETIC ACID,THIOCYANATO-,CYCLOHEXYL ESTER;Thiocyanatoacetoxy-cyclohexan;
- PSA 75.39000
- LogP 2.07658
Thiocyanatoacetic acid cyclohexyl ester Chemical Properties
Molecule structure of Thiocyanatoacetic acid cyclohexyl ester (CAS NO.5349-27-9) :
IUPAC Name: cyclohexyl 2-thiocyanatoacetate
Molecular Weight: 199.27002 g/mol
Molecular Formula: C9H13NO2S
Density: 1.16 g/cm3
Boiling Point: 314.1 °C at 760 mmHg
Flash Point: 143.8 °C
Index of Refraction: 1.514
Molar Refractivity: 51.46 cm3
Molar Volume: 170.7 cm3
Polarizability: 20.4×10-24 cm3
Surface Tension: 46.6 dyne/cm
Enthalpy of Vaporization: 55.52 kJ/mol
Vapour Pressure: 0.000476 mmHg at 25 °C
XLogP3-AA: 2.7
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Exact Mass: 199.066699
MonoIsotopic Mass: 199.066699
Topological Polar Surface Area: 50.1
Heavy Atom Count: 13
Complexity: 215
Canonical SMILES: C1CCC(CC1)OC(=O)CSC#N
InChI: InChI=1S/C9H13NO2S/c10-7-13-6-9(11)12-8-4-2-1-3-5-8/h8H,1-6H2
InChIKey of Thiocyanatoacetic acid cyclohexyl ester (CAS NO.5349-27-9) : ZSPGSFWBGIOVLF-UHFFFAOYSA-N
Thiocyanatoacetic acid cyclohexyl ester Toxicity Data With Reference
| 1. | eye-rbt 500 mg/24H MLD | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,175. | ||
| 2. | orl-rat LD50:1180 mg/kg | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,175. |
Thiocyanatoacetic acid cyclohexyl ester Safety Profile
Moderately toxic by ingestion. An eye irritant. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also ESTERS and THIOCYANATES.
Thiocyanatoacetic acid cyclohexyl ester Specification
Thiocyanatoacetic acid cyclohexyl ester (CAS NO.5349-27-9) is also called 3-06-00-00032 (Beilstein Handbook Reference) ; BRN 3259501 ; Cyklohexylester kyseliny thiokyanooctove ; Cyklohexylester kyseliny thiokyanooctove [Czech] ; Cyklohexylester kyseliny thiokyanooctove [Czech] ; Cyklohexylthiokyanoacetat ; Cyklohexylthiokyanoacetat [Czech] ; NSC 1200 ; Thiocyanatoacetate cyclohexyl ester ; Acetic acid, thiocyanato-, cyclohexyl ester .
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