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3137-83-5

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Basic Information
CAS No.: 3137-83-5
Name: 3'-Isothiocyanatoacetanilide
Article Data: 3
Molecular Structure:
Molecular Structure of 3137-83-5 (3'-Isothiocyanatoacetanilide)
Formula: C9H8 N2 O S
Molecular Weight: 192.241
Synonyms: Isothiocyanicacid, m-acetamidophenyl ester (7CI,8CI); 3-Acetamidophenyl isothiocyanate
Density: 1.17g/cm3
Melting Point: 156-157 °C
Boiling Point: 417°Cat760mmHg
Flash Point: 206°C
Solubility: 56.71mg/L(25 oC)
Safety: Poison by intravenous route. When heated to decomposition it emits toxic fumes of SOx. See also THIOCYANATES.
PSA: 73.55000
LogP: 2.45230
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Chemistry

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):

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 .

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by intravenous route. When heated to decomposition it emits toxic fumes of SOx. See also THIOCYANATES.

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.