Bis(2-chloroethyl)ethylamine

HCID 10848

Basic information

CAS
538-07-8
Standard SMILES
CCN(CCCl)CCCl
InChIKey
UQZPGHOJMQTOHB-UHFFFAOYSA-N
Molecular formula
C6H13Cl2N
Average molar mass
170.08 g/mol
Monoisotopic mass
169.04250478

Overview

Ethylbis(2-chloroethyl)amine appears as a chemical warfare blister agent. Dark liquid with a faint, fishy amine odor.

Names & identifiers

Preferred name
Bis(2-chloroethyl)ethylamine
IUPAC
2-chloro-N-(2-chloroethyl)-N-ethylethanamine
English name
bis(2-chloroethyl)ethylamine
Molecular formula
C6H13Cl2N
Molecular weight
170.08

Names & synonyms

Bis(2-chloroethyl)ethylamine538-07-8Ethyl-SETHYLBIS(2-CHLOROETHYL)AMINENitrogen mustard (HN-1)2-Chloro-N-(2-chloroethyl)-N-ethylethanamineTriethylamine, 2,2'-dichloro-TL 329Ethylbis(beta-chloroethyl)amineB75ZZA7WIGDTXSID0060220AI3-16200
Show more names
NITROGENMUSTARD-1UQZPGHOJMQTOHB-UHFFFAOYSA-NBis(2-chloro-ethyl)ethanamineN,N-Bis(2-chloroethyl)ethanamine2-chloro-N-(2-chloroethyl)-N-ethyl-ethanamineEthylbis(2-chloroethyl)amine: (Bis(2-chloroethyl)ethylamine)
RefChem:139106DTXCID10415042,2'-DichlorotriethylamineTL 1149Ethanamine, 2-chloro-N-(2-chloroethyl)-N-ethyl-HN1HN-1 cpdHSDB 6392

Database identifiers

CAS
538-07-8
PubChem CID
10848
DTXSID
DTXSID0060220
UNII
B75ZZA7WIG
Nikkaji
J6.367C

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
3.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
5
Heavy atoms
9

Experimental & physicochemical properties

Chemical Classes · 2 items

Toxic Gases & Vapors -> Chemical Weapons

-> NIOSH Emergency Response Categories

SpringerMaterials PropertiesBoiling point
LogPlog Kow = 2.02 @ 25 °C /Estimated/
OdorFaint fishy, amine odor
Density · 4 items

1.0861 at 73.4 °F (EPA, 1998) - Denser than water; will sink

1.09 g/cc @ 25 °C

Relative density (water = 1): 1.09

1.09 @25 °C

Color/FormColorless/pale yellow liquid

Physicochemical properties

Melting point
-33.9 °C · -33.9°C
Boiling point
280.59 °C · 280.59°C (rough estimate)
Density
1.086 · 1.0860
refractive index
1.6 · 1.6000 (estimate)
pka
6.48 · 6.48±0.50(Predicted)
form
-1 has · Colorless to yellow oily liquids that evaporate very slowly. HN-1 has a faint fishy or musty odor.

Safety & regulation

Hazard information

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety Information- Indoor Air: HN-1 can be released into indoor air as a liquid spray (aerosol) or as a vapor
DOT LabelPoison
Fire Hazards · 2 items

For information on chemical warfare blister agents see the ERG Criminal or Terrorist Use of CBR Agents. (ERG, 2024)

Combustible. Heating will cause rise in pressure with risk of bursting. Gives off irritating or toxic fumes (or gases) in a fire.

Health HazardsFor information on chemical warfare blister agents see the ERG Criminal or Terrorist Use of CBR Agents. (ERG, 2024)
Hazards Summary · 1 item

Nitrogen mustards are vesicants causing skin, eye, and respiratory tract injury. Although these agents cause cellular changes within several minutes of contact, the onset of pain and other clinical effects is delayed for hours. Nitrogen mustards are alkylating agents that may cause bone marrow suppression and neurologic toxicity. . . . Nitrogen mustards may decrease fertility. [ATSDR MMG] Causes lachrymation; [ICSC]

Safety & protection

Fire Fighting · 3 items

For information on chemical warfare blister agents see the ERG Criminal or Terrorist Use of CBR Agents. (ERG, 2024)

Use water spray, alcohol-resistant foam, carbon dioxide, powder. In case of fire: keep drums, etc., cool by spraying with water.

- HN-1 is combustible.

First Aid Measures · 4 items

Half-upright position. Artificial respiration may be needed. No mouth-to-mouth artificial respiration. Refer immediately for medical attention.

Wear protective gloves when administering first aid. Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer immediately for medical attention.

Rinse with plenty of water (remove contact lenses if easily possible). Refer immediately for medical attention.

Rinse mouth. Give one or two glasses of water to drink. Do NOT induce vomiting. Refer immediately for medical attention.

First AidFor information on chemical warfare blister agents see the ERG Criminal or Terrorist Use of CBR Agents. (ERG, 2024)
Safe StorageKeep in the dark. Separated from food and feedstuffs and metals. Keep in a well-ventilated room. Store in an area without drain or sewer access.
Exposure Control and Personal Protection · 1 item

TIH (Toxic Inhalation Hazard) - Term used to describe gases and volatile liquids that are toxic when inhaled. Some are TIH materials themselves, e.g., chlorine, and some release TIH gases when spilled in water, e.g., chlorosilanes. [ERG 2016].

Nonfire Spill ResponseFor information on chemical warfare blister agents see the ERG Criminal or Terrorist Use of CBR Agents. (ERG, 2024)

Toxicology

Interactions · 1 item

Based on the recent pathognomic accomplishment in the mechanisms of toxic actions, the favorable degree of protection was achieved by several drugs in acute poisoning of rats with sulfur and nitrogen mustards. It has been established that dexamethasone, promethazine, vitamin E, heparin, and sodium thiosulfate (a) prolonged the survival time in animals poisoned by 3 LD50s of toxic agents, (b) diminished the lethalty (with the protective indices ranging from 1.5 to 2.7), (c) antagonized the decrease of body weight, and (d) lessened the degree of pathological organ changes. The simultaneous administration of two or three of the drugs mentioned, of which sodium thiosulfate as chemical inactivator of the toxic agents was basic and consonant component, led to the further increase in effectiveness. /Nitrogen mustards/

Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 360(SRC), determined from a structure estimation method(2), indicates that ethylbis(2-chloroethyl)amine is expected to have moderate mobility in soil(SRC). The hydrolysis half-life of ethylbis(2-chloroethyl)amine is 12.5 days at 5 °C(3), therefore, hydrolysis in moist soil surfaces is expected to be an important fate process(SRC). Ethylbis(2-chloroethyl)amine has a pKa of 6.57(4) and is expected to exist in both the protonated form and neutral species in the ambient environment. At neutral to basic conditions, the neutral species will be the dominant form of ethylbis(2-chloroethyl)amine, while acidic conditions will favor the protonated form. The protonated form of ethylbis(2-chloroethyl)amine may adsorb to soil surfaces more strongly than the neutral species(SRC). Volatilization of the neutral species of ethylbis(2-chloroethyl)amine from moist soil surfaces is expected to be an important fate process(SRC) based on an estimated Henry's Law constant of 3.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 0.25 mm Hg(3), and water solubility, 160 mg/l(3). The protonated form of ethylbis(2-chloroethyl)amine will not volatilize from moist soil surfaces since cations do not volatilize(SRC). Ethylbis(2-chloroethyl)amine is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(3).

AQUATIC FATE: The hydrolysis half-life of ethylbis(2-chloroethyl)amine is 12.5 days at 5 °C (pH not specified)(1) and the product of this hydrolysis is the nontoxic bis-beta-hydroxyethyl ethylamine(2). This suggests that hydrolysis is a major environmental fate process for ethylbis(2-chloroethyl)amine in most waters(SRC). Based on a classification scheme(3), an estimated Koc value of 360(SRC), determined from a structure estimation method(4), indicates that non-hydrolyzed ethylbis(2-chloroethyl)amine is expected to adsorb to suspended solids and sediment(SRC). Ethylbis(2-chloroethyl)amine has a pKa of 6.57(5) and is expected to exist in both the protonated form and neutral species in aquatic systems. At neutral to alkaline conditions, the neutral species will be the dominant form of ethylbis(2-chloroethyl)amine while acidic conditions will favor the protonated form. Volatilization of the neutral species from water surfaces is expected(6) based upon an estimated Henry's Law constant of 3.4X10-4 atm-cu m/mole(SRC), derived from its vapor pressure, 0.25 mm Hg(1), and water solubility, 160 mg/l(1). Using this Henry's Law constant and an estimation method(6), volatilization half-lives for a model river and model lake are 3.6 hrs and 6.2 days, respectively(SRC). The protonated form of ethylbis(2-chloroethyl)amine will not volatilize from water surfaces since cations do not volatilize(SRC). According to a classification scheme(7), an estimated BCF of 7(SRC), from an estimated log Kow of 2.0(8) and a regression-derived equation(9) suggests the potential for bioconcentration in aquatic organisms is low and hydrolysis should preclude bioconcentration from being a major fate process(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), ethylbis(2-chloroethyl)amine, which has a vapor pressure of 0.25 mm Hg at 25 °C(2), is expected to exist solely in the vapor-phase in the ambient atmosphere. Vapor-phase ethylbis(2-chloroethyl)amine is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 1 day(SRC), calculated from its rate constant of 1.6X10-11 cu cm/molecule-sec at 25 °C(SRC), determined using a structure estimation method(3).

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Exposure Routes · 2 items

The substance can be absorbed into the body by inhalation of its vapour, by inhalation of its aerosol, through the skin and by ingestion. Serious local effects and systemic effects by all routes of exposure.

HN-1 can be absorbed into the body by inhalation, ingestion, eye contact, and skin contact. Inhalation is an important route of exposure. Ingestion is an uncommon route of exposure. Warm, moist areas with thin skin, the moist lining of body passages and cavities (mucous membranes) and perspiration-covered skin are more sensitive to the effects of this agent.

Signs and Symptoms · 6 items

Sore throat. Burning sensation. Cough. Tremor. Incoordination. Convulsions. Laboured breathing. Shortness of breath. Wheezing. Symptoms may be delayed.

MAY BE ABSORBED! Redness. Pain. Blisters. Symptoms may be delayed. Further see Inhalation.

VAPOUR WILL BE ABSORBED! Watering of the eyes. Redness. Pain. Spasms, photophobia and dilated pupils. Blurred vision. Severe deep burns. Loss of vision.

Sore throat. Abdominal pain. Burning sensation in the throat and chest. Nausea. Vomiting. Diarrhoea. Further see Inhalation.

- Mild (onset within 4 to 12 hours): Tear production (lacrimation), irritation, itching, burning, spasmodic blinking (blepharospasm), dryness or gritty feeling, possible pinpoint pupils (miosis).

- Nausea, vomiting (emesis), pain, hemorrhagic diarrhea, and chemical burns of the gastrointestinal (GI) tract.

Soil Adsorption/Mobility · 1 item

Using a structure estimation method based on molecular connectivity indices(1), the Koc for ethylbis(2-chloroethyl)amine can be estimated to be 360(SRC). According to a classification scheme(2), this estimated Koc value suggests that ethylbis(2-chloroethyl)amine is expected to have moderate mobility in soil. Ethylbis(2-chloroethyl)amine has a pKa of 6.57(3) and is expected to exist in both the protonated form and neutral species in the ambient environment. At neutral to basic conditions, the neutral species will be the dominant form of ethylbis(2-chloroethyl)amine, while acidic conditions will favor the protonated form. Protonated ethylbis(2-chloroethyl)amine will generally adsorb to organic carbon and clay more strongly than its neutral counterpart.

Regulatory information

CERCLA Reportable Quantities · 1 item

Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Ethylbis(2-chloroethyl)amine is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 500 lbs.

DHS Chemicals of Interest (COI) · 4 items

HN1 (nitrogen mustard-1)

CUM 100g

CUM 100g

Chemical Weapons/Chemical Weapons Precursors chemical material that, if stolen or diverted, can be converted into weapons using simple chemistry, equipment, or techniques.

Safety data

tsca
TSCA listed
ridadr
2810
Toxicity
LD50 oral in rat: 2500ug/kg
hazard_class
6.1
packing_group
I
Hazardous Substances Data
538-07-8(Hazardous Substances Data)

Chemistry & industry

Pharmacology

Mechanism of Action · 1 item

...The chloroethylamines (or metabolites) react readily with important groups of proteins and nucleic acids. They transfer alkyl groups to essential cell constituents by combining with amino, sulfhydryl, carboxyl, and phosphate groups. ...The alkylation of DNA and, more specifically, guanine, results in the formation of single strand breaks or interstrand crosslinks and, ultimately, in an inhibition of DNA synthesis. A marked decrease of the RNA chain length in both nucleoplasm and nucleolus of some cells... under the influence of nitrogen mustard has been proved. Lesions can be produced which affect base pairing during DNA replication and cause permanent genetic alterations or tumor initiation. /Chloroethylamines/

Absorption, Distribution and Excretion · 2 items

Nitrogen mustards are absorbed through the skin, respiratory and GI tract ... /Chloroethylamines/

Absorption may occur after skin or eye exposure to liquid or vapor nitrogen mustard and may cause systemic toxicity. .../Nitrogen mustards/ ...are highly reactive and combine rapidly with proteins, DNA, or other molecules. Therefore, within minutes following exposure intact mustard or its reactive metabolites are not found in tissue or biological fluids. /Nitrogen mustards/

Uses & manufacturing

Uses · 4 items

Nitrogen mustards were first developed in the late 1920s and early 1930s. HN-1 was originally designed to remove warts but was later identified as a potential chemical warfare agent; None of the nitrogen mustards have been used on the battlefield, and none are included in U.S. stockpiles. [ATSDR MMG]

Warfare /blister/ agent

...Originally designed to remove warts... .

HN-1 is one of three nitrogen mustard blister agents (vesicants). Nitrogen mustards have not previously been used in warfare. The properties of nitrogen mustards are only slightly different from those of sulfur mustards, another major class of blister agents. However, exposure to nitrogen mustards may be more immediately toxic than exposure to sulfur mustard. Nitrogen mustards are alkylating agents that affect DNA and other molecules in the body. Exposure to nitrogen mustard damages the eyes, skin, and respiratory tract and suppresses the immune system. Although the nitrogen mustards cause cellular changes within minutes of contact, the onset of pain and other symptoms is delayed. Exposure to large amounts can be fatal. HN-1 has a faint fishy or musty odor. It evaporates slowly.

General Manufacturing Information · 3 items

Ethanamine, 2-chloro-N-(2-chloroethyl)-N-ethyl-: ACTIVE

Bis(2-chloroethyl)ethylamine is listed as a Schedule 1 chemical.

Nitrogen mustards were first developed in the late 1920s and early 1930s. HN-1 was originally designed to remove warts but was later identified as a potential chemical warfare agent; HN-2 was designed as a military agent but was later used in chemotherapy; HN-3 was developed as a military agent. None of the nitrogen mustards have been used on the battlefield, and none are included in U.S. stockpiles.

Applications · 4 items

DescriptionNitrogen mustards are very potential chemical substances of yesteryears and produced during the 1920s and 1930s as chemical warfare weapons. They are vesicants (or blister agents) similar to the sulphur mustards. They smell fishy, musty, soapy, or fruity and are either in the form of an oily textured liquid or a vapour (the gaseous form of a liquid) or a solid. It is in liquid form at normal room temperature (70 F) with a clear, pale amber, or yellow colour. HN-1, HN-2, and HN-3 are the military designations of nitrogen mustard (for more data, refer to Muatars gas). Nitrogen mustards (HN-1, HN-2, HN-3) are colourless to yellow, oily liquids that evaporate very slowly. HN-1 has a faint fishy or musty odour. HN-2 has a soapy odour at low concentrations and a fruity odour at higher concentrations. HN-3 may smell like butter almond. Use of nitrogen mustards is very much restricted other than for chemical warfare. In fact, presently, its use has no records. HN-1 has been used to remove warts in the past, and HN-2 has been used sparingly in chemotherapy.

UsesAlthough nitrogen mustards could be used in chemical warfare, there are presently no records of such use. HN-1 has been used to remove warts in the past,

UsesNitrogen mustards are among the blister agents/vesicants used in chemical warfare. HN-1 was originally designed to remove warts and later identified as a potential chemical warfare agent. HN-2 was designed as a military agent, but later used in cancer chemotherapy. HN-3 was developed as a military chemical warfare agent. Nitrogen mustards have also found therapeutic applications in cancer treatment, and there are several pharmaceutical derivatives that were developed as cancer therapeutic agents.

General DescriptionDark liquid with a faint, fishy amine odor. Used as a delayed-action, military casualty agent.

Related reactions

14 records

Compound notes

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