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HCID 10963Erstellt: 27. Oktober 2026

3-Chlorpropionitril

3-Chloropropanenitrile · 3-CHLOROPROPIONITRILE · CH2ClCH2CN · usafa-8798 · USAF a-8798 · 3-Chlorpropannitril · rcrawastenumberp027 · 3-choropropionitrile

https://huagongshe.com/de/chemical/10963

Molekülstruktur von 3-Chlorpropionitril

Identifikatoren & physikalische Daten

CAS No.542-76-7
SummenformelC3H4ClN
Durchschnittliche Molmasse89,52 g/mol
Monoisotopische Masse89,00322681 g/mol
SMILESN#CCCCl
InChIKeyGNHMRTZZNHZDDM-UHFFFAOYSA-N
PubChem CID10963
ChEMBLCHEMBL1451739
EC No.208-827-0
DTXSIDDTXSID4030336
Lokaler Name3-Chlorpropionitril

Chemische & physikalische Eigenschaften

XLogP0,2
Polarare Oberfläche (TPSA)23,8
H-Brücken-Donoren0
H-Brücken-Akzeptoren1
Frei drehbare Bindungen1
Schwere Atome5
Formalladung0
Komplexität51,2
StoffklassenNitrogen Compounds -> NitrilesFlammable agents - 2nd degree
SpringerMaterials PropertiesSchoenflies notation
LogP (Verteilungskoeffizient)0.18
GeruchACRID CHARACTERISTIC ODOR
Dichte1.1573 at 68 °F (EPA, 1998) - Denser than waterwill sink1.1573 @ 20 °C1.1363 @25 °C1.144 g/mL at 25 °C (lit.)
Color/FormCOLORLESS LIQ
LöslichkeitMISCIBLE WITH ACETONE, BENZENE, CARBON TETRACHLORIDE, ALC, ETHERWater solubility: 4.5 g/100 ml at 25 °CSolubility of water in beta-chloropropionitrile: 2.2 ml/100 g at 25 °C.45g/l4.50 g/100 mL
Flammpunkt168 °F (EPA, 1998)75.5 °C168 °F (CLOSED CUP)
Siedepunkt347 to 349 °F at 760 mmHg (EPA, 1998)175-176 °C176 °C @760 [mm Hg]174-176 °C (lit.)
DecompositionBEGINS TO DECOMP WHEN HEATED ABOVE 130 °C EVOLVING HYDROGEN CHLORIDE
Schmelzpunkt-60 °F (EPA, 1998)-51 °C-52--50 °C (lit.)
Dampfdichte3 (EPA, 1998) - Heavier than airwill sink (Relative to Air)
Brechungsindexn20/D 1.438(lit.)
LagerbedingungenStore below +30°C.
Aggregatzustandclear liquid
FarbeColorless to Almost colorless
Merck14,2160
BRN1098454
InChI1S/C3H4ClN/c4-2-1-3-5/h1-2H2
InChIKeyGNHMRTZZNHZDDM-UHFFFAOYSA-N
SMILESClCCC#N
CAS Datenbank542-76-7(CAS DataBase Reference)
NIST chemische InformationenCl(CH2)2CN(542-76-7)
EPA chemische Informationen3-Chloropropionitrile (542-76-7)

Sicherheit & Vorschriften

GHS-EinstufungDangerH300 (93.8%): Fatal if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H227: Combustible liquid [Warning Flammable liquids]
Regulatorische Informationen3-Chloropropionitrile: Does not have an individual approval but may be used under an appropriate group standardThe 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-KennzeichnungPoison
BrandgefahrenToxic gas (hydrogen chloride) is released when the compound is heated above 266F. When heated to decomposition, it emits very toxic fumes of chlorine- containing compounds and nitrogen oxides. Avoid heat. (EPA, 1998)
BrandpotenzialFire hazard: Moderate, in its liquid form when exposed to heat or flame.
GesundheitsgefahrenToxic effects are a result of systemic cyanide poisoning. (Non-Specific -- Cyanide) Few poisons are more rapidly lethal. Average oral lethal dose for hydrogen cyanide is approximately 60-90 mg (corresponds to 200 mg of potassium cyanide). Cause of death is lack of oxygen to the body's cells (especially the brain and heart) as a result of the chemical inhibiting cell enzymes. (EPA, 1998)
GefahrenübersichtNo poisoning cases reported, but expected to be similar to cyanide poisoning from propionitrile with rapid loss of consciousness[HSDB] Absorbed through skin causing systemic cyanide poisoning[Merck Index] An irritant[MSDSonline] See NITRILES.
Reaktive GruppeHalogenated Organic Compounds
RCRA-AnforderungenP027As stipulated in 40 CFR 261.33, when 3-chloropropionitrile, as a commercial chemical product or manufacturing chemical intermediate or an off-specification commercial chemical product or a manufacturing chemical intermediate, becomes a waste, it must be managed according to federal and/or state hazardous waste regulations. Also defined as a hazardous waste is any container or inner liner used to hold this waste or any residue, contaminated soil, water, or other debris resulting from the cleanup of a spill, into water or on dry land, of this waste. Generators of small quantities of this waste may qualify for partial exclusion from hazardous waste regulations (40 CFR 261.5(e)).

Anwendungen & Verwendung

Verwenden

In pharmaceutical and polymer synthesis. Combines the reactivity of a nitrile and an alkyl halide. Because of the cyano group the chlorine atom is more reactive than in ordinary alkyl halides.

Reactivity ProfileToxic gas (hydrogen chloride) is released when the compound is heated above 266 F. When heated to decomposition, it emits very toxic fumes of chlorine- containing compounds and nitrogen oxides. Avoid heat. [EPA, 1998].
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
EPA Hazardous Waste NumberP027An acute hazardous waste when a discarded commercial chemical product or manufacturing chemical intermediate or an off-specification commercial chemical product or a manufacturing chemical intermediate.
NFPA Hazard Classification0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.1 - Materials that in themselves are normally stable but that can become unstable at elevated temperatures and pressures.
Brandbekämpfung(Non-Specific -- Propionitrile) Wear positive pressure breathing apparatus and special protective clothing. Isolate for 1/2 mile in all directions if tank car or truck is involved in fire.
Erste HilfeWarning: Effects, including skin reactions, may be delayed. Caution is advised. Vital signs should be monitored closely. Heart palpitation may begin within minutes after exposure.
Expositionsschutz und Persönliche SchutzausrüstungTIH (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].
Freisetung ohne Brand(Non-Specific -- Propionitrile) Do not touch spilled materialstop leak if you can do so without risk. Use water spray to reduce vapors. Absorb small spills with sand or other noncombustible absorbent material. Dike far ahead of spill for later disposal. Isolate hazard area and deny entry. Stay upwind. (EPA, 1998)
EntsorgungsverfahrenGenerators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number P027, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.A potential candidate for liquid injection incineration at a temperature range of 650 to 1,600 °C and a residence time of 0.1 to 2 seconds. A potential candidate for rotary kiln incineration at a temperature range of 820 to 1,600 °C and residence times of seconds for liquids and gases, and hours for solids.
Preventive Measures... SHOULD BE HANDLED WITH CAUTION & ALL EXPOSED PERSONS CLOSELY FOLLOWED MEDICALLY.
Isolation and EvacuationExcerpt from ERG Guide 151 [Substances - Toxic (Non-Combustible)]:
Protective Action Criteria (PAC)0.030 [mg/m3]0.33 [mg/m3]2.0 [mg/m3]
Personal Protective Equipment (PPE)For emergency situations, wear a positive pressure, pressure-demand, full facepiece self-contained breathing apparatus (SCBA) or pressure- demand supplied air respirator with escape SCBA and a fully-encapsulating, chemical resistant suit. (EPA, 1998)Wear appropriate equipment to prevent: Any possibility of skin contact. /Cyanides/Wear eye protection to prevent: Any possibility of eye contact. /Cyanides/The following equipment should be available: Eyewash, quick drench. /Cyanides/Recommendations for respirator selection. Max concn for use: 50 mg/cu m: Respirator Classes: Any supplied-air respirator. Any self-contained breathing apparatus. /Cyanides/For more Personal Protective Equipment (PPE) (Complete) data for 3-CHLOROPROPANONITRILE (6 total), please visit the HSDB record page.
Unerwünschte WirkungenOther Poison - Chemical Asphyxiant
Medical SurveillanceInitial medical examination /should include/: a complete history and physical examination ... to detect existing conditions that might place the exposed employee at incr risk & to establish a baseline for future health monitoring. ... Examination of cardiovascular, nervous, & upper resp systems, & thyroid should be stressed. The skin should be exam for evidence of chronic disorders. ... The aforementioned medical exam should be repeated on an annual basis. ... /Cyanides/Pre-placement and periodic examinations should include the cardiovascular and central nervous systems, liver and kidney function, blood, history of fainting and dizzy spells. Blood cyanide levels may be useful during acute intoxication. Urinary thiocyanate levels have been used but are nonspecific and are elevated in smokers. /Cyanides/
Human Toxicity ExcerptsREADILY PENETRATES SKIN TO PRODUCE SYSTEMIC CYANIDE POISONING, DEATH.SYMPTOMATOLOGY: 1) MASSIVE DOSES MAY PRODUCE, WITHOUT WARNING, SUDDEN LOSS OF CONSCIOUSNESS & PROMPT DEATH FROM RESP ARREST. WITH SMALLER BUT STILL LETHAL DOSES, ILLNESS MAY BE PROLONGED FOR 1 OR MORE HOURS. 2) UPON INGESTION, BITTER ... BURNING TASTE IS SOMETIMES NOTED, FOLLOWED BY FEELING OF CONSTRICTION OR NUMBNESS IN THROAT. SALIVATION & NAUSEA ARE NOT UNUSUAL, BUT VOMITING RARELY OCCURS ... . 3) ANXIETY, CONFUSION, VERTIGO, GIDDINESS & OTHER SENSATION OF STIFFNESS IN LOWER JAW. 4) HYPERPNEA & DYSPNEA. 5) ODOR OF BITTER ALMONDS MAY BE NOTED ON BREATH OR VOMITUS ... . 6) IN EARLY PHASES OF POISONING, INCR IN VASOCONSTRICTOR TONE CAUSES RISE IN BLOOD PRESSURE & REFLEX SLOWING OF HEART RATE. THEREAFTER PULSE BECOMES WEAK AND SOMETIMES IRREGULAR. 6) ... SENSATION OF CONSTRICTION IN CHEST. 7) UNCONSCIOUSNESS, FOLLOWED PROMPTLY BY VIOLENT CONVULSIONS, EPILEPTIFORM OR TONIC ... OPISTHOTONOS & TRISMUS MAY DEVELOP. INVOLUNTARY MICTURITION & DEFECATION OCCUR. 8) PARALYSIS, ... SKIN IS COVERED WITH SWEAT. EYEBALLS PROTRUDE & PUPILS ARE DILATED & UNREACTIVE. MOUTH IS COVERED WITH FOAM WHICH IS SOMETIMES BLOOD-STAINED. SKIN COLOR MAY BE BRICK-RED. CYANOSIS IS NOT PROMINENT IN SPITE OF WEAK & IRREGULAR GASPING. /CYANIDE/TOXIC BY INGESTION, INHALATION & SKIN CONTACT.Chloropropanes and chloropropenes cause contact dermatitis, headaches, vertigo, tearing, irritation of mucous membranes, and when ingested, liver damage in humans. /Chloropropanes and chloropropenes/
Non-Human Toxicity ExcerptsSYMPTOMS ARE THOSE OF DEEP ANESTHESIA WITH NO DEMONSTRABLE PATHOLOGY.
Antidote and Emergency Treatment/Experimental Therapy:/ An approach to antidote therapy for cyanide poisoning by using Stroma-Free Methemoglobin Solution was investigated. Rats injected with an LD100 intravenous dose of cyanide were treated with Stroma-Free Methemoglobin Solution equal to 1.5% of their total body hemoglobin. There was a highly significant increase in the survival rate of the treated group compared to saline controls. The potential advantages of Stroma-Free Methemoglobin Solution over current antidotes include an immediate onset of action, rapid elimination of cyanide from the body and a mode of action that doesn't compromise any of the patients' oxygen carrying capacity. Stroma-Free Methemoglobin Solution shows promise as a significant adjunct in the treatment of cyanide poisoning.
CERCLA-MeldepflichtmengenPersons in charge of vessels or facilities are required to notify the National Response Center (NRC) immediately, when there is a release of this designated hazardous substance, in an amount equal to or greater than its reportable quantity of 1,000 lb or 454 kg. The toll free number of the NRC is (800) 424-8802In the Washington D.C. metropolitan area (202) 426-2675. The rule for determining when notification is required is stated in 40 CFR 302.4 (section IV. D.3.b).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. Propionitrile, 3-chloro- is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 1,000 lbs.
Wassergefährdungsklasse (WGK)3
TSCA-Inventar-StatusTSCA listed
UN-TransportnummerUN 3276 6.1/PG 2
Zollcode29269095
RTECS-Nr.UG1400000
R-Sätze (R)23-28
ToxizitätLD50 orally in mice, rats: 9, 100 mg/kg, Fassett in Industrial Hygiene and Toxicology vol. 2, F. A. Patty, Ed. (Interscience, New York, 2nd ed., 1962) pp 2025-2026
GefahrensymboleT+
Sicherheitshinweise (S)36/37/39-45
Gefahrenklasse6.1Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2
VerpackungsgruppeII
Lagerklasse6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Gefahrstoffdaten542-76-7(Hazardous Substances Data)