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101652-13-5

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Basic Information
CAS No.: 101652-13-5
Name: (1E)-1-bromo-3-isocyanatoprop-1-ene
Molecular Structure:
Molecular Structure of 101652-13-5 ((1E)-1-bromo-3-isocyanatoprop-1-ene)
Formula: C4H4 Br N O
Molecular Weight: 162.00
Synonyms: ISOCYANIC ACID,3-BROMOALLYL ESTER;3-Bromoallyl isocyanate;
Density: 1.45g/cm3
Boiling Point: 157.3°Cat760mmHg
Flash Point: 48.9°C
Safety: A poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx and Br−.
PSA: 29.43000
LogP: 1.23080
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Chemistry

Molecule structure of 3-Bromoallyl isocyanate (CAS NO.101652-13-5) :

IUPAC Name: (E)-1-bromo-3-isocyanatoprop-1-ene 
Molecular Weight: 161.98466 g/mol
Molecular Formula: C4H4BrNO
Density: 1.45 g/cm3  
Boiling Point: 157.3 °C at 760 mmHg 
Flash Point: 48.9 °C
Index of Refraction: 1.496
Molar Refractivity: 32.43 cm3
Molar Volume: 110.9 cm3
Polarizability: 12.85*10-24 cm3
Surface Tension: 39.2 dyne/cm
Enthalpy of Vaporization: 39.4 kJ/mol
Vapour Pressure: 2.78 mmHg at 25 °C
XLogP3-AA: 2.1
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Exact Mass: 160.947626
MonoIsotopic Mass: 160.947626
Topological Polar Surface Area: 29.4
Heavy Atom Count: 7
Complexity: 104
Canonical SMILES: C(C=CBr)N=C=O
Isomeric SMILES: C(/C=C/Br)N=C=O
InChI: InChI=1S/C4H4BrNO/c5-2-1-3-6-4-7/h1-2H,3H2/b2-1+
InChIKey of 3-Bromoallyl isocyanate (CAS NO.101652-13-5) : FSSOZQYOMJZDRW-OWOJBTEDSA-N

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#09998 .

Safety Profile

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

Standards and Recommendations

DOT Classification:  6.1; Label: KEEP AWAY FROM FOOD (UN2207); 6.1; Label: Poison (UN2206); 6.1; Label: Poison, Flammable Liquid (UN3080); 3; Label: Flammable Liquid, Poison (UN2478)

Specification

 3-Bromoallyl isocyanate (CAS NO.101652-13-5) is also called Isocyanic acid, 3-bromoallyl ester .