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17126-65-7

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Basic Information
CAS No.: 17126-65-7
Name: ETHYL 4-ISOTHIOCYANATOBUTYRATE
Molecular Structure:
Molecular Structure of 17126-65-7 (ETHYL 4-ISOTHIOCYANATOBUTYRATE)
Formula: C7H11 N O2 S
Molecular Weight: 173.236
Synonyms: Butyricacid, 4-isothiocyanato-, ethyl ester (8CI); Ethyl 4-isothiocyanatobutanoate;Ethyl 4-isothiocyanatobutyrate
Density: 1.07g/cm3
Boiling Point: 261.6°Cat760mmHg
Flash Point: 112°C
Hazard Symbols: A poison.
Risk Codes: 20/21/22-36/37/38
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 70.75000
LogP: 1.43250
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Chemistry

IUPAC Name: Ethyl 4-isothiocyanatobutanoate
Synonyms of Ethyl 4-isothiocyanatobutanoate (CAS NO: 17126-65-7): 4-Isothiocyanatobutanoic acid ethyl ester ; E-4IB ; Butanoic acid, 4-isothiocyanato-, ethyl ester
CAS NO: 17126-65-7
Molecular Formula of Ethyl 4-isothiocyanatobutanoate (CAS NO: 17126-65-7): C7H11NO2S 
Molecular Weight: 173.2327  
H bond acceptors: 3
H bond donors: 0
Freely Rotating Bonds: 6
Polar Surface Area: 70.75 Å2
Index of Refraction: 1.496
Molar Refractivity: 47.23 cm3
Molar Volume: 161.4 cm3
Surface Tension: 34.2 dyne/cm
Density: 1.07 g/cm3
Flash Point: 112 °C
Enthalpy of Vaporization: 49.94 kJ/mol
Boiling Point: 261.6 °C at 760 mmHg
Vapour Pressure: 0.0114 mmHg at 25°C
Molecular Structure:

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 140mg/kg (140mg/kg)   Toxicology. Vol. 145, Pg. 217, 2000.

Safety Profile

Risk Statements of Ethyl 4-isothiocyanatobutanoate (CAS NO: 17126-65-7): 20/21/22-36/37/38 
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: 2810
A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and SOx.