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Basic Information
CAS No.: 1187-46-8
Name: ethyl 2-bromo-2-cyano-acetate
Article Data: 2
Molecular Structure:
Molecular Structure of 1187-46-8 (ethyl 2-bromo-2-cyano-acetate)
Formula: C5H6 Br N O2
Molecular Weight: 192.012
Synonyms: Aceticacid, bromocyano-, ethyl ester (6CI,7CI,8CI,9CI); Ethyl 2-cyano-2-bromoacetate;Ethyl bromocyanoacetate; Ethyl cyanobromoacetate; Ethyl a-bromo-a-cyanoacetate; NSC 77072
Density: 1.58g/cm3
Boiling Point: 208.6°C at 760 mmHg
Flash Point: 79.9°C
Safety: A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx and Br−.
PSA: 50.09000
LogP: 0.83658
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Chemistry

Empirical Formula of Ethyl 2-bromo-2-cyano-acetate (CAS NO.1187-46-8): C5H6BrNO2
Molecular Weight: 192.0106 
Index of Refraction: 1.481
Density: 1.58 g/cm3
Flash Point: 79.9 °C
Enthalpy of Vaporization: 44.48 kJ/mol
Boiling Point: 208.6 °C at 760 mmHg
Vapour Pressure: 0.212 mmHg at 25 °C 
Structure of Ethyl 2-bromo-2-cyano-acetate (CAS NO.1187-46-8):
             
IUPAC Name of Ethyl 2-bromo-2-cyano-acetate (CAS NO.1187-46-8): Ethyl 2-bromo-2-cyanoacetate
Canonical SMILES: CCOC(=O)C(C#N)Br
InChI: InChI=1S/C5H6BrNO2/c1-2-9-5(8)4(6)3-7/h4H,2H2,1H3
InChIKey: QFGBTDLJOFKSQL-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00605,
rabbit LDLo skin 316mg/kg (316mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
BEHAVIORAL: FOOD INTAKE (ANIMAL)		 National Technical Information Service. Vol. OTS0570610,
rat LD50 oral 420mg/kg (420mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: FOOD INTAKE (ANIMAL)
GASTROINTESTINAL: OTHER CHANGES		 National Technical Information Service. Vol. OTS0570610,

Safety Profile

A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx and Br−.

Specification

 Ethyl 2-bromo-2-cyano-acetate ,its cas register number is 1187-46-8. It also can be called Ethyl alpha-bromo-alpha-cyanoacetate ; Acetic acid, bromocyano-, ethyl ester ; and Acetic acid, 2-bromo-2-cyano-, ethyl ester .