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Basic Information
CAS No.: 2045-19-4
Name: N,N-BIS[2-BROMO-ETHYL]ANILINE
Molecular Structure:
Molecular Structure of 2045-19-4 (N,N-BIS[2-BROMO-ETHYL]ANILINE)
Formula: C10H13 Br2 N
Molecular Weight: 307.028
Synonyms: Aniline,N,N-bis(2-bromoethyl)- (7CI,8CI); N,N-Bis(2-bromoethyl)aniline; NSC 260404
Density: 1.643g/cm3
Melting Point: 52-53 °C(Solv: methanol (67-56-1))
Boiling Point: 332.2°C at 760 mmHg
Flash Point: 154.7°C
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and Br−.
PSA: 3.24000
LogP: 3.28280
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Chemistry

IUPAC Name: N,N-bis(2-Bromoethyl)aniline
Synonyms of N,N-Bis(2-bromoethyl)aniline (CAS NO.2045-19-4): Aniline, N,N-bis(2-bromoethyl)- ; Benzenamine, N,N-bis(2-bromoethyl)- (9CI)
InChI: InChI=1/C10H13Br2N/c11-6-8-13(9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey: LTZFEVFXIMXNRW-UHFFFAOYAD
Std. InChI: InChI=1S/C10H13Br2N/c11-6-8-13(9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2 Std. InChIKey: LTZFEVFXIMXNRW-UHFFFAOYSA-N
CAS NO: 2045-19-4
Molecular Formula: C10H13Br2N
Molecular Weight: 307.0249
Molecular Structure :  
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 5
Polar Surface Area: 3.24 Å2
Index of Refraction: 1.616
Molar Refractivity: 65.29 cm3
Molar Volume: 186.8 cm3
Surface Tension: 48.5 dyne/cm
Density: 1.643 g/cm3
Flash Point: 154.7 °C
Enthalpy of Vaporization: 57.5 kJ/mol
Boiling Point: 332.2 °C at 760 mmHg
Vapour Pressure: 0.000148 mmHg at 25°C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 9519ug/kg (9.519mg/kg)   Journal of Medicinal Chemistry. Vol. 8, Pg. 167, 1965.
rat LD50 intraperitoneal 12mg/kg (12mg/kg)   Journal of Medicinal Chemistry. Vol. 8, Pg. 167, 1965.

Safety Profile

A poison by intraperitoneal route. When N,N-Bis(2-bromoethyl)aniline (CAS NO.2045-19-4) is heated to decomposition, it emits toxic vapors of NOx and Br−.