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Name |
Benzaldehyde,4-[bis(2-chloroethyl)amino]- |
EINECS | N/A |
CAS No. | 1208-03-3 | Density | 1.263 g/cm3 |
PSA | 20.31000 | LogP | 2.78310 |
Solubility | N/A | Melting Point |
86-90 °C |
Formula | C11H13Cl2NO | Boiling Point | 384.8 °C at 760 mmHg |
Molecular Weight | 246.136 | Flash Point | 186.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39-45 | Risk Codes | 22-34 |
Molecular Structure | Hazard Symbols | C | |
Synonyms |
Benzaldehyde,p-[bis(2-chloroethyl)amino]- (6CI,7CI,8CI);4-Bis(2-chloroethyl)aminobenzaldehyde;4-Bis(b-chloroethyl)aminobenzaldehyde;4-N,N-Bis(b-chloroethyl)aminobenzaldehyde;4-[N,N-Bis(2-chloroethyl)amino]benzaldehyde;N,N-Bis(b-chloroethyl)-4-aminobenzaldehyde;NSC 19996;p-Bis(2-chloroethyl)aminobenzaldehyde;p-Bis(b-chloroethyl)aminobenzaldehyde;p-[N,N-Bis(2-chloroethyl)amino]benzaldehyde; |
Article Data | 29 |
The Benzaldehyde,4-[bis(2-chloroethyl)amino]-, with the CAS registry number 1208-03-3, is also known as Benzaldehyde,p-[bis(2-chloroethyl)amino]- (6CI,7CI,8CI) and 4-Bis(b-chloroethyl)aminobenzaldehyde. It belongs to the product categories of Aldehydes; C10 to C21; Carbonyl Compounds. This chemical's molecular formula is C11H13Cl2NO and molecular weight is 246.13. What's more, both its IUPAC name and systematic name are the same which is called 4-[Bis(2-chloroethyl)amino]benzaldehyde.
Physical properties about Benzaldehyde,4-[bis(2-chloroethyl)amino]- are: (1) ACD/LogP: 2.38; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.38; (4) ACD/LogD (pH 7.4): 2.38; (5) ACD/BCF (pH 5.5): 38.08; (6) ACD/BCF (pH 7.4): 38.09; (7) ACD/KOC (pH 5.5): 471.1; (8) ACD/KOC (pH 7.4): 471.11; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 20.31 Å2; (13) Index of Refraction: 1.595; (14) Molar Refractivity: 66.28 cm3; (15) Molar Volume: 194.8 cm3; (16) Polarizability: 26.27×10-24 cm3; (17) Surface Tension: 47.2 dyne/cm; (18) Density: 1.263 g/cm3; (19) Flash Point: 186.5 °C; (20) Enthalpy of Vaporization: 63.35 kJ/mol; (21) Boiling Point: 384.8 °C at 760 mmHg; (22) Vapour Pressure: 3.99E-06 mmHg at 25 °C.
Preparation of Benzaldehyde,4-[bis(2-chloroethyl)amino]-: this chemical can be prepared by N,N-Dimethyl-formamide and N,N-Bis-(2-chloro-ethyl)-aniline. This reaction needs reagent POCl3 at temperature of 20 °C. The reaction time is 2 hours. The yield is 70 %. And the reaction equation is as followed:
Uses of Benzaldehyde,4-[bis(2-chloroethyl)amino]-: it is used to produce other chemicals. For example, it is used to produce 1-[N',N'-Bis(2-chloroethyl)-4-aminophenyl]-N-methyl-[60]fullereno-[1,9-c]pyrrolidine. The reaction occurs with solvent toluene by heating for 10 hours. The yield is 36 %. And the reaction equation is as followed:
When you are dealing with this chemical, you should be very careful. This chemical is harmful if swallowed which can cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Besides, in case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1) SMILES: ClCCN(c1ccc(cc1)C=O)CCCl
(2) InChI: InChI=1/C11H13Cl2NO/c12-5-7-14(8-6-13)11-3-1-10(9-15)2-4-11/h1-4,9H,5-8H2
(3) InChIKey: PXUFHXLGUJLBMI-UHFFFAOYAK
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 512mg/kg (512mg/kg) | Journal of Medicinal Chemistry. Vol. 8, Pg. 167, 1965. | |
rat | LD50 | intraperitoneal | 401mg/kg (401mg/kg) | Journal of Medicinal Chemistry. Vol. 8, Pg. 167, 1965. |