Molecule structure of DL-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine (CAS NO.531-76-0) :

IUPAC Name: 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid 
Molecular Weight: 305.20022 g/mol
Molecular Formula: C₁₃H₁₈Cl₂N₂O2 
Density: 1.32 g/cm³ 
Boiling Point: 473.1 °C at 760 mmHg 
Flash Point: 239.9 °C
Index of Refraction: 1.596
Molar Refractivity: 78.77 cm³
Molar Volume: 231.2 cm³
Polarizability: 31.22*10^-24 cm³
Surface Tension: 55.2 dyne/cm 
Enthalpy of Vaporization: 77.55 kJ/mol
Vapour Pressure: 9.33E-10 mmHg at 25 °C
XLogP3: -0.5
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 8
Exact Mass: 304.074533
MonoIsotopic Mass: 304.074533
Topological Polar Surface Area: 66.6
Heavy Atom Count: 19
Complexity: 265
Canonical SMILES: C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl
InChI: InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)
InChIKey: SGDBTWWWUNNDEQ-UHFFFAOYSA-N

IARC Cancer Review: Group 2B IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man 7 (1987),p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon. France.: ) (single copies can be ordered from WHO Publications centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man 9 (1975),p. 167.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; NCI Carcinogenesis Studies (ipr); Clear Evidence: mouse CANCAR    Cancer. 40 (1977),1935. ; No Evidence: rat CANCAR    Cancer. 40 (1977),1935. .

Suspected carcinogen with experimental tumorigenic data. A poison by ingestion, intraperitoneal, intravenous, and intracerebral routes. An experimental teratogen. Other experimental reproductive effects. Mutation data reported. An antineoplastic agent. When heated to decomposition it emits very toxic fumes of Cl⁻ and NO_x.

 DL-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine (CAS NO.531-76-0) is also called 4-(Bis(2-chloroethyl)amino)-DL-phenylalanine ; AI3-25298 ; CB-3307 ; CCRIS 376 ; DL-Phenylalanine mustard ; DL-Phenylalanine, 4-(bis(2-chloroethyl)amino)- ; DL-Sarcolysin ; DL-Sarcolysine ; Merfalan ; NSC-14210 ; O-Merphalan ; Phenylalanin-lost [German] ; Sarcolisina [INN-Spanish] ; Sarcolysine [INN-French] ; Sarcolysinum [INN-Latin] ; p-Di(2-chloroethyl)amino-DL-phenylalanine ; p-Di-(2-chloraethyl)-amino-DL-phenyl-alanin [German] .  DL-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine (CAS NO.531-76-0) is tiny needles (from methanol). The reactions of DL-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine is insoluble in water. Flash point data for DL-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine are not available. DL-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine is probably combustible. DL-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine is high toxic. It will produce toxic nitrogen oxide and chloride fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep DL-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine (CAS NO.531-76-0) separate from raw materials of food.