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| Name |
4-(Bis(2-chloroethyl)amino)phenol |
EINECS | N/A |
| CAS No. | 2089-46-5 | Density | N/A |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C27H38N2O•2BrH | Boiling Point | 508.8°C at 760 mmHg |
| Molecular Weight | 568.51 | Flash Point | 223.8°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by ingestion, intravenous, intramuscular and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and HBr. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
4-(Bis(2-chloroethyl)amino)phenol Chemical Properties
The Molecular Structure of 4-(Bis(2-chloroethyl)amino)phenol (CAS NO.2089-46-5):
Molecular Formula: C27H40Br2N2O
Molecular Weight: 568.427300 g/mol
Nominal Mass: 566 Da
Average Mass: 568.4273 Da
Monoisotopic Mass: 566.150724 Da
Flash Point: 223.8 °C
Enthalpy of Vaporization: 80.86 kJ/mol
Boiling Point: 508.8 °C at 760 mmHg
Vapour Pressure: 5.67E-11 mmHg at 25°C
Classification Code: Drug / Therapeutic Agent
InChI
InChI=1/C27H38N2O.2BrH/c1-27(2,24-12-6-3-7-13-24)25-18-22(20-28-14-8-4-9-15-28)26(30)23(19-25)21-29-16-10-5-11-17-29;;/h3,6-7,12-13,18-19,30H,4-5,8-11,14-17,20-21H2,1-2H3;2*1H
Smiles
c1(c(c(CN2CCCCC2)cc(c1)C(c1ccccc1)(C)C)O)CN1CCCCC1.Br.Br
The IUPAC of 4-(Bis(2-chloroethyl)amino)phenol (CAS NO.2089-46-5) is 4-(2-phenylpropan-2-yl)-2,6-bis(piperidin-1-ylmethyl)phenol dihydrobromid .
4-(Bis(2-chloroethyl)amino)phenol Toxicity Data With Reference
| 1. | ipr-rat LD50:17 mg/kg | JMCMAR Journal of Medicinal Chemistry. 8 (1965),167. | ||
| 2. | orl-mus LD50:330 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 132 (1961),295. | ||
| 3. | ipr-mus LD50:15 mg/kg | JMCMAR Journal of Medicinal Chemistry. 8 (1965),167. | ||
| 4. | ivn-mus LD50:30 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 132 (1961),295. | ||
| 5. | ims-gpg LD50:48,720 µg/kg | ARPMAS Archiv der Pharmazie. 313 (1980),142. |
4-(Bis(2-chloroethyl)amino)phenol Safety Profile
Poison by ingestion, intravenous, intramuscular and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and HBr.
4-(Bis(2-chloroethyl)amino)phenol Specification
4-(Bis(2-chloroethyl)amino)phenol (CAS NO.2089-46-5) is also called as 2,6-Bis(1-piperidylmethyl)-4-(alpha,alpha-dimethylbenzyl)phenol dihydrobromide ; 2,6-Xylenol, 4-alpha,alpha-dimethylbenzyl-alpha,alpha'-dipiperidino-, dihydrobromide ; 4-(1-Methyl-1-phenylethyl)-2,6-bis-(1-piperidinylmethyl)phenol dihydrobromide ; 4-alpha,alpha-Dimethylbenzyl-alpha,alpha'-dipiperidino-2,6-xylenol dihydrobromide ; NSC 37855 ; Ro 2-5803 ; 2,6-Xylenol, 4-(alpha,alpha-dimethylbenzyl)-alpha,alpha'-dipiperidino-, dihydrobromide (8CI) ; Phenol, 2,6-bis(piperidinomethyl)-4-(alpha,alpha-dimethylbenzyl)-, dihydrobromide ; Phenol, 4-(1-methyl-1-phenylethyl)-2,6-bis(1-piperidinylmethyl)-, dihydrobromide .
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