1,4-Dichloro-2-butene, (2E)-

HCID 642197CAS 110-57-6

Basic information

Standard SMILES
ClC/C=C/CCl
InChIKey
FQDIANVAWVHZIR-OWOJBTEDSA-N
Molecular formula
C4H6Cl2
Average molar mass
124.99 g/mol
Monoisotopic mass
123.98465555

Overview

1,4-Dichloro-2-butene can cause cancer according to The Environmental Protection Agency (EPA).

Names & identifiers

Preferred name
1,4-Dichloro-2-butene, (2E)-
IUPAC
(E)-1,4-dichlorobut-2-ene
English name
trans-1,4-Dichloro-2-butene
Molecular formula
C4H6Cl2
Molecular weight
125

Names & synonyms

2-Butene, 1,4-dichloro-, (2E)-1,4-DICHLORO-2-BUTENE, TRANS-1,4-DICHLORO-2-BUTENE, (2E)-RefChem:6713203-779-7trans-1,4-Dichloro-2-butene110-57-6(2E)-1,4-dichlorobut-2-ene(E)-1,4-dichlorobut-2-ene1,4-DICHLORO-trans-2-BUTENE(E)-1,4-Dichloro-2-butenetrans-1,4-Dichlorobutene
Show more names
tri-1,4-Dichloro-2-b1,4-Dichlorobutene-21,4-DICHLORO-2-BUTENE2-BUTYLENE DICHLORIDE4-dichloro-(e)-2-buten1,4-DICHLORO-2-BUTYLENE4-dichloro-trans-2-butentrans-1,4-Dichlor-2-buten
2-Butene, 1,4-dichloro-, (E)-RCRA waste number U074trans-1,4-Dichlorobutene-22-Butene, 1,4-dichloro-, trans-MFCD00000988trans-1,4-Dichlorobut-2-eneDTXSID60204341476-11-5

Database identifiers

CAS
110-57-6、1476-11-5、764-41-0
PubChem CID
642197
DTXSID
DTXSID6020434
ChEMBL
CHEMBL468582
ChEBI
CHEBI:82446
UNII
92HZ946H7Y
Nikkaji
J3.024D、J55.490A

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
2
Heavy atoms
6

Experimental & physicochemical properties

Chemical Classes · 3 items

Other Classes -> Halogenated Aliphatics, Unsaturated

Corrosives

Volatile Organic Compound (VOC)

SpringerMaterials PropertiesBoiling point
OdorDISTINCT ODOR
Density · 3 items

1.183 at 77 °F (EPA, 1998) - Denser than water; will sink

1.183 @ 25 °C/4 °C

1.183 @25 °C

Viscosity1.293X10-3 Pa-sec @ melting point
Color/FormCOLORLESS LIQUID

Physicochemical properties

Melting point
1 · 1-3 °C(lit.)
Boiling point
74 · 74-76 °C40 mm Hg(lit.)
Density
1.183 g/mL · 1.183 g/mL at 25 °C(lit.)
vapor pressure
10 mm · 10 mm Hg ( 20 °C)
refractive index
20 · n20/D 1.488(lit.)
Flash point
129 °F · 129 °F

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.)
DOT LabelPoison Corrosive
Fire HazardsThe material will burn, though it may require some effort to ignite. Fire produces irritating and poisonous gases. When heated to decomposition, it emits toxic fumes of chlorine-containing compounds. (EPA, 1998)
Fire PotentialFlammable /Dichlorobutene/
Health Hazards(Non-Specific -- Dichlorobutene) Liquid and vapors from the material are highly corrosive and may damage skin, eyes, lungs, and internal organs. (EPA, 1998)
Hazards Summary · 1 item

A skin, eye, and respiratory tract irritant; A lachrymator; [HSDB] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis and pulmonary edema; A lachrymator; [MSDSonline]

Safety & protection

Fire Fighting · 1 item

Wear positive pressure breathing apparatus and full protective clothing. Move containers from fire area if you can do so without risk. Spray containers with cooling water until well after fire is out. Isolate for one-half mile in all directions if tank car or truck is involved in a fire. For small fires, use dry chemical, carbon dioxide, spray or foam. For large fires, use water spray, fog, or foam. (EPA, 1998)

First AidWarning: Trans-1,4-dichlorobutene liquid and vapor are highly corrosive and may damage skin, eyes, lungs, and internal organs.
Firefighting HazardsFlashback along vapor trail may occur. /Dichlorobutene/
Fire Fighting Procedures · 1 item

If material on fire or involved in fire: Use water in flooding quantities as fog. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Solid streams of water may be ineffective. Use foam, dry chemical, or carbon dioxide. Use water spray to knock-down vapors. /Dichlorobutene/

Storage ConditionsStorage temperature: Ambient with open venting and equipped with a flame arrester. /Dichlorobutene/
Nonfire Spill Response · 1 item

Keep unnecessary people away; isolate hazard area. Stay upwind; keep out of low areas. Shut off ignition sources. Do not touch spilled material. Use water spray to reduce vapors, but do not get water inside containers. For small spills, absorb with sand or other non-combustible absorbent material. For large spills, dike far ahead of spill for later disposal. (EPA, 1998)

Toxicology

Ecotoxicity ValuesLC50 Poecilia reticulata (guppy) << 40 mg/kg/7 days
Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), a Koc value of 215(2) indicates that 1,4-dichloro-trans-2-butene is expected to have moderate mobility in soil(SRC). Volatilization of 1,4-dichloro-trans-2-butene from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 6.6X10-4 atm-cu m/mole(SRC), based upon its vapor pressure, 3.43 mm Hg(3), and water solubility, 850 mg/l(4). The potential for volatilization of 1,4-dichloro-trans-2-butene from dry soil surfaces may exist(SRC) based upon its vapor pressure(3). In a soil degradation study, approximately 5-15% of initially added 1,4-dichloro-2-butene (cis isomer) was recovered in gas-traps after a 7-day period, indicating soil volatilization had occurred(2). Soil degradation studies conducted over a week incubation period in a sandy loam and silt loam soils found degradation half-lives of 1.8 to 2.5 days in both sterile and non-sterile soils(2); degradation rates in non-sterile soils were not significantly faster than in sterile soils indicating that abiotic or evaporative processes were more important than biological processes for 1,4-dichloro-2-butene (cis-isomer)(2,5); similar results for the trans-isomer are expected because of the similar structure(SRC). The hydrolysis half-life of 1,4-dichloro-trans-2-butene was measured as 3.2 days under neutral conditions(6), suggesting hydrolysis may be an important fate process in moist soils.

AQUATIC FATE: Based on a classification scheme(1), a Koc value of 215(SRC), indicates that 1,4-dichloro-trans-2-butene is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 6.6X10-4 atm-cu m/mole(SRC), derived from its vapor pressure, 3.43 mm Hg(4), and water solubility, 850 mg/l(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 2 hours and 5 days, respectively(SRC). According to a classification scheme(6), an estimated BCF of 14(SRC), from its water solubility(5) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low. The hydrolysis half-life of 1,4-dichloro-trans-2-butene was measured as 3.2 days under neutral conditions(7). Limited data suggest that biodegradation will not be an important fate process in water since volatilization and hydrolysis are expected to occur rapidly(2,8).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,4-dichloro-trans-2-butene, which has a vapor pressure of 3.43 mm Hg at 25 °C(1) is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,4-dichloro-trans-2-butene is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals and ozone molecules(SRC). The half-life for the reaction in air with hydroxyl radicals is estimated to be 10 hours(SRC), calculated from its rate constants of 3.7X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(3). The half-life for the reaction in air with ozone is estimated to be 8 days(SRC), calculated from its rate constants of 1.4X10-18 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3).

Adverse EffectsDermatotoxin - Skin burns.
Soil Adsorption/Mobility · 1 item

Using sandy loam and silt loam soils, the Koc of 1,4-dichloro-2-butene (cis-isomer) was experimental determined to be 215(1). According to a suggested classification scheme(2), this Koc value suggests that 1,4-dichloro-trans-2-butene will have moderate mobility in soil because of the similar structure(SRC).

Human Toxicity Excerpts · 4 items

AVAILABLE DATA DO NOT ALLOW AN EVALUATION OF CARCINOGENICITY ...

Inhalation of vapor irritates nose and throat. Contact with eyes causes intense irritation and tears. Contact of liquid with skin causes severe blistering and dermatitis. Ingestion causes severe irritation of the mouth and stomach. /Dichlorobutene/

... BOTH LIQUID AND VAPOR ARE HIGHLY DANGEROUS TO THE SKIN, EYES, LUNG, & INTERNAL ORGANS. /DICHLOROBUTENES/

Symptomatology: 1A) Inhalation, high vapor concn: gasping, refusal to breathe, coughing, substernal pain, & extreme respiratory distress at vapor concn over 1500 ppm. Irritation of eyes & upper respiratory mucosa appears promptly after exposure to concentrated vapors. Lacrimation & headache are prominent. Coma may occur rapidly. B) Inhalation, low vapor concn: central nervous depression & moderate irritation of respiratory system. Headache is frequent. 2) Dermal: severe skin irritation with marked inflammatory response of epidermis & underlying tissues. 3) Oral: acute gastrointestinal distress with pulmonary congestion & edema. Central nervous depression, perhaps even in the absence of impaired oxygen uptake. 4) By any route, possible late injuries to liver, kidneys & heart. 5) After inhalation exposures, malaise, headache, chest & abdominal discomfort & irritability have been reported to persist for several weeks & perhaps for several years.

Artificial Pollution Sources · 1 item

1,4-Dichloro-trans-2-butene's production and use as a starting material in the manufacture of adiponitrile, butane-1,4-diol and tetrahydrofuran(1) may result in its release to the environment through various waste streams (SRC). It also occurs as an intermediate in the production of chloroprene(1).

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. 1,4-Dichloro-trans-2-butene 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.

Safety data

F
8-21
wgk
3
tsca
TSCA listed
rtecs
EM4903000
ridadr
UN 3390 6.1/PG 1
hs_code
29032990

Chemistry & industry

Pharmacology

Metabolism/MetabolitesTHE OXIDATION OF THE DOUBLE BOND IN CERTAIN HALO-OLEFINS, WHICH IS DEPENDENT ON MICROSOMAL MONO-OXYGENASES PROBABLY IS A COMMON PATHWAY IN THE FORMATION OF BIOLOGICALLY REACTIVE INTERMEDIATES.

Uses & manufacturing

Uses · 5 items

Used to produce pesticides and other chemicals; Also used as a nematocide; [HSDB]

CHEMICAL INTERMEDIATE FOR HEXAMETHYLENEDIAMINE & CHLOROPRENE

TRANS-1,4-DICHLOROBUTENE IS ... CONSUMED CAPTIVELY IN ... /JAPAN/ TO PRODUCE 1,4-BUTANEDIOL BY HYDROLYSIS FOLLOWED BY HYDROGENATION.

Dichloroprenes are used as nematocides and as intermediates in the manufacture of pesticides. /Dichloroprenes/

Occurs as an intermediate in the production of chloroprene...is a starting material in the production of adiponitrile, butane-1,4-diol, and tetrahydrofuran

ImpuritiesTechnical material with an 85% composition of the trans-isomer, the remainder is predominantly the cis-isomer
Consumption PatternsAPPROX 100% AS A CHEMICAL INTERMEDIATE FOR HEXAMETHYLENEDIAMINE AND CHLOROPRENE (1975)
Methods of Manufacturing · 2 items

Obtained in a yield of 93% by chlorination of butadiene in the vapor phase at 300-350 °C...dichlorobutene isomers are also formed in the oxychlorination of C4 cracking fractions containing butadiene and isobutene /cis and trans-isomers/

The preparation of trans-1,4-dichlorobutene by chlorination of butadiene was first reported in 1930 (Muskat IE, Northrup HE; Studies of conjugated systems, V The preparation and chlorination of butadiene; J Amer Chem Soc 52: 4043-55 (1930)), & this method is used for its commercial production.

Formulations/Preparations · 2 items

Technical: 85%

1,4-DICHLOROBUTENE AVAILABLE IN USA CONTAINS 95-98% TRANS ... & 2-5% CIS ISOMER.

General Manufacturing Information · 2 items

2-Butene, 1,4-dichloro-, (2E)-: ACTIVE

From 1951 to 1983 DuPont operated a butadiene chlorination process...the intermediate 1,4-dichloro-2-butene was converted to 3-hexenedinitrile...and then hydrogenated to adiponitrile

Applications

Uses1,4-Dichloro-2-butene is used in the synthesis of anthraquinones used in the asymmetric dihydroxylation of olefins. Also used to prepare arylcarboxamides used as novel dopamine receptor antagonists.

General DescriptionColorless liquid with a distinct odor. An intermediate for hexamethylenediamine and chloroprene.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

Additional notes

DefinitionChEBI: Trans-1,4-Dichlorobutene is an organochlorine compound.

Related reactions

48 records

Linked notes

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