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1233-89-2

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Basic Information
CAS No.: 1233-89-2
Name: 4-[Bis(2-chloroethyl)amino]phenol benzoate
Article Data: 2
Molecular Structure:
Molecular Structure of 1233-89-2 (4-[Bis(2-chloroethyl)amino]phenol benzoate)
Formula: C17H17 Cl2 N O2
Molecular Weight: 338.233
Synonyms: Phenol,4-[bis(2-chloroethyl)amino]-, benzoate (ester) (9CI); Phenol,p-[bis(2-chloroethyl)amino]-, benzoate (6CI); Phenol,p-[bis(2-chloroethyl)amino]-, benzoate (ester) (8CI)
Density: 1.268g/cm3
Boiling Point: 477.5°Cat760mmHg
Flash Point: 242.6°C
Safety: Poison by intraperitoneal route. See also ESTERS. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
PSA: 29.54000
LogP: 4.18980
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Chemistry

IUPAC Name: [4-[bis(2-Chloroethyl)amino]phenyl] benzoate
Synonyms of p-(Bis(2-chloroethyl)amino)phenyl benzoate (CAS NO.1233-89-2): Benzoic acid, p-(bis(2-chloroethyl)amino)phenyl ester ; p-(Bis(2-chloroethyl)amino)phenol benzoate ; Phenol, p-(bis(2-chloroethyl)amino)-, benzoate
CAS NO: 1233-89-2
Molecular Formula: C17H17Cl2NO2
Molecular Weight : 338.2284
Molecular Structure:
H bond acceptors: 3
H bond donors: 0
Freely Rotating Bonds: 8
Polar Surface Area: 29.54 Å2
Index of Refraction: 1.599
Molar Refractivity: 91.17 cm3
Molar Volume: 266.6 cm3
Surface Tension: 48.3 dyne/cm
Density: 1.268 g/cm3
Flash Point: 242.6 °C
Enthalpy of Vaporization: 74.15 kJ/mol
Boiling Point: 477.5 °C at 760 mmHg
Vapour Pressure: 2.78E-09 mmHg at 25°C

Toxicity Data With Reference

1.    

ipr-rat LD50:20 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 12 (1969),491.
2.    

ipr-mus LD50:18,500 µg/kg

     JMCMAR    Journal of Medicinal Chemistry. 12 (1969),491.

Safety Profile

Poison by intraperitoneal route. See also ESTERS. When p-(Bis(2-chloroethyl)amino)phenyl benzoate (CAS NO.1233-89-2) is heated to decomposition, it emits very toxic fumes of Cl− and NOx.