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20893-30-5

Basic Information
CAS No.: 20893-30-5
Name: 2-Thiopheneacetonitrile
Article Data: 29
Cas Database
Molecular Structure:
Molecular Structure of 20893-30-5 (2-Thiopheneacetonitrile)
Formula: C6H5NS
Molecular Weight: 123.178
Synonyms: 2-(Cyanomethyl)thiophene;2-(Thien-2-yl)acetonitrile;2-Thienylacetonitrile;[Thiophen-2-yl]acetonitrile;
EINECS: 244-104-6
Density: 1.171 g/cm3
Melting Point: -5oC
Boiling Point: 224.3 °C at 760 mmHg
Flash Point: 101.7 °C
Solubility: N/A
Appearance: clear colourless to slightly brown liquid
Hazard Symbols: HarmfulXn, IrritantXi, ToxicT
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37-23-36
Transport Information: UN 3276 6.1/PG 3
PSA: 52.03000
LogP: 1.81418
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Chemistry

 2-Thiopheneacetonitrile (20893-30-5) is called for AIDS-018439 ; CID72880 ; EINECS 244-104-6 ; ZINC00388254 ; Thiophene-2-acetonitrile ; Thien-2-ylacetonitrile ; 2-Cyanomethylthiophene ; 2-Thienylacetonitrile ; Thiophen-2-acetonitrile ; 2-Thiopheneacetonitrile, tech., 94% ; 2-(2-Thienyl)acetonitrile ,and so on. 2-Thiopheneacetonitrile (20893-30-5) is clear colourless to slightly brown liquid.

IUPAC Name: 2-thiophen-2-ylacetonitrile
CAS: 20893-30-5
Molecular Formula: C6H5NS
Molecular Weight: 123.18
Molecular structure:
EINECS: 244-104-6
BRN:  106960
ACD/LogD (pH 5.5): 1.13 
ACD/LogD (pH 7.4): 1.13 
ACD/BCF (pH 5.5): 4.23 
ACD/BCF (pH 7.4): 4.23 
ACD/KOC (pH 5.5): 97.74 
ACD/KOC (pH 7.4): 97.74 
H bond acceptors: 1 
H bond donors: 0 
Freely Rotating Bonds: 1 
Index of Refraction: 1.562 
Molar Refractivity: 34.09 cm3 
Molar Volume: 105.1 cm3 
Polarizability: 13.51 10-24cm3 
Surface Tension: 47 dyne/cm 
Density: 1.171 g/cm3 
Flash Point: 101.7 °C 
Enthalpy of Vaporization: 46.08 kJ/mol 
Boiling Point: 224.3 °C at 760 mmHg 
Vapour Pressure: 0.0921 mmHg at 25°C 

Uses

 2-Thiopheneacetonitrile (20893-30-5) is commonly used as pharmaceutical intermediate.

Safety Profile

Hazard Codes:  Xn,Xi,T  
Risk Statements:  20/21/22-36/37/38 (20/21/22:  Harmful by inhalation, in contact with skin and if swallowed 36/37/38:  Irritating to eyes, respiratory system and skin)
Safety Statements:  26-36/37-23-36 (26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 36/37:  Wear suitable protective clothing and gloves 23:  Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) 36:  Wear suitable protective clothing)
RIDADR:  UN 3276 6.1/PG 3
WGK Germany:  3
Hazard Note:  Irritant
TSCA:  T
HazardClass:  6.1
PackingGroup:  III
HS Code:  29349990

Specification

Removal in wastewater treatment of 2-Thiopheneacetonitrile (20893-30-5) can be stated as follows:
Total removal:1.99  percent
Total biodegradation:0.09  percent
Total sludge adsorption:1.83  percent
Total to Air:0.08  percent
(using 10000 hr Bio P,A,S)