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58050-46-7

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Basic Information
CAS No.: 58050-46-7
Name: N-[Bis(2-chloroethyl)aminomethyl]carbamic acid benzyl ester
Molecular Structure:
Molecular Structure of 58050-46-7 (N-[Bis(2-chloroethyl)aminomethyl]carbamic acid benzyl ester)
Formula: C13H18Cl2N2O2
Molecular Weight: 305.23
Density: 1.235g/cm3
Boiling Point: 378.4°Cat760mmHg
Flash Point: 182.6°C
Safety: Poison by intramuscular and intraperitoneal routes. See also CARBAMATES. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
PSA: 45.06000
LogP: 2.85430
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    BENZYL BIS(2-CHLOROETHYL)AMINO-METHYLCARBAMATE

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    BENZYL BIS(2-CHLOROETHYL)AMINO-METHYLCARBAMATE

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  • Benzyl bis(2-chloroethyl)aminomethylcarbamate

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    Benzyl bis(2-chloroethyl)aminomethylcarbamate

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Chemistry

Product Name: Benzyl bis(2-chloroethyl)aminomethylcarbamate (CAS NO.58050-46-7)


Molecular Formula: C13H18Cl2N2O2
Molecular Weight: 305.23g/mol
Mol File: 58050-46-7.mol
Boiling point: 378.4 °C at 760 mmHg
Flash Point: 182.6 °C
Density: 1.235 g/cm3
Surface Tension: 44.4 dyne/cm
Enthalpy of Vaporization: 62.63 kJ/mol
Vapour Pressure: 6.32E-06 mmHg at 25°C
XLogP3-AA: 2.8
H-Bond Donor: 1
H-Bond Acceptor: 3
Structure Descriptors of Benzyl bis(2-chloroethyl)aminomethylcarbamate (CAS NO.58050-46-7):
  IUPAC Name: benzyl N-[bis(2-chloroethyl)aminomethyl]carbamate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)NCN(CCCl)CCCl
  InChI: InChI=1S/C13H18Cl2N2O2/c14-6-8-17(9-7-15)11-16-13(18)19-10-12-4-2-1-3-5-
12/h1-5H,6-11H2,(H,16,18) 
  InChIKey: XLNKEEKJYALKLD-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   Zeitschrift fuer Krebsforschung und Klinische Onkologie. Vol. 84, Pg. 227, 1975.
rat LD50 intramuscular 40mg/kg (40mg/kg)   Zeitschrift fuer Krebsforschung und Klinische Onkologie. Vol. 84, Pg. 227, 1975.

Safety Profile

Poison by intramuscular and intraperitoneal routes. See also CARBAMATES. When heated to decomposition it emits very toxic fumes of Cl− and NOx.

Specification

 Benzyl bis(2-chloroethyl)aminomethylcarbamate ,its CAS NO. is 58050-46-7,the synonyms is N-Bis-(2-chloraethyl)aminomethylbenzylurethan ; Carbamic acid, N-bis(2-chloroethyl)aminomethyl-, benzyl ester .