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Cas Database |
| Name |
Isothiocyanic acid-m-acetamidophenyl ester |
EINECS | N/A |
| CAS No. | 3137-83-5 | Density | 1.17g/cm3 |
| PSA | 73.55000 | LogP | 2.45230 |
| Solubility | 56.71mg/L(25 oC) | Melting Point |
156-157 °C |
| Formula | C9H8 N2 O S | Boiling Point | 417°Cat760mmHg |
| Molecular Weight | 192.241 | Flash Point | 206°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intravenous route. When heated to decomposition it emits toxic fumes of SOx. See also THIOCYANATES. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Isothiocyanicacid, m-acetamidophenyl ester (7CI,8CI); 3-Acetamidophenyl isothiocyanate |
Article Data | 3 |
Isothiocyanic acid-m-acetamidophenyl ester Chemical Properties
IUPAC Name: N-(3-isothiocyanatophenyl)acetamide
Empirical Formula: C9H8N2OS
Molecular Weight: 192.2376g/mol
XLogP3: 3
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 192.035734
MonoIsotopic Mass: 192.035734
Topological Polar Surface Area: 41.5
Heavy Atom Count: 13
Formal Charge: 0
Complexity: 236
Index of Refraction: 1.595
Molar Refractivity: 55.57 cm3
Molar Volume: 163.4 cm3
Polarizability: 22.03×10-24cm3
Surface Tension: 40.9 dyne/cm
Density: 1.17 g/cm3
Flash Point: 206 °C
Enthalpy of Vaporization: 67.03 kJ/mol
Boiling Point: 417 °C at 760 mmHg
Vapour Pressure: 3.66E-07 mmHg at 25°C
Canonical SMILES: CC(=O)NC1=CC=CC(=C1)N=C=S
InChI: InChI=1S/C9H8N2OS/c1-7(12)11-9-4-2-3-8(5-9)10-6-13/h2-5H,1H3,(H,11,12)
InChIKey: HLWVGQKSSIHUAX-UHFFFAOYSA-N
Structure of Isothiocyanic acid-m-acetamidophenyl ester (CAS NO.3137-83-5):
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Isothiocyanic acid-m-acetamidophenyl ester Toxicity Data With Reference
| 1. | ivn-mus LD50:56 mg/kg | CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#07851 . |
Isothiocyanic acid-m-acetamidophenyl ester Consensus Reports
Reported in EPA TSCA Inventory.
Isothiocyanic acid-m-acetamidophenyl ester Safety Profile
Poison by intravenous route. When heated to decomposition it emits toxic fumes of SOx. See also THIOCYANATES.
Isothiocyanic acid-m-acetamidophenyl ester Specification
Isothiocyanic acid-m-acetamidophenyl ester ,its cas register number is 620-42-8. It also can be called 3-Acetamidophenyl isothiocyanate ; BRN 2643286 ; EINECS 221-536-3 and N-(3-Isothiocyanatophenyl)acetamide .When Isothiocyanic acid-m-acetamidophenyl ester (CAS NO.3137-83-5) is heated to decomposition, it emits toxic fumes of SOx.
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