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3-Chlor-2,2-dimethylpropanoylchlorid

3-Chloro-2,2-dimethylpropanoyl chloride

HCID 61345
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Grundinformationen

CAS
4300-97-4
Standard-SMILES
CC(C)(CCl)C(=O)Cl
InChIKey
MQZNDDUMJVSIMH-UHFFFAOYSA-N
Summenformel
C5H8Cl2O
Durchschnittliche Molmasse
155,02 g/mol
Monoisotopische Masse
153,9952203

Überblick

Chloropivaloyl chloride appears as a colorless liquid. Very toxic by ingestion, inhalation and skin absorption. Corrosive. Contact may severely irritate skin, eyes, and mucous membranes. Used to make other chemicals.

Namen und Bezeichner

Bevorzugter Name
3-Chloro-2,2-dimethylpropanoyl chloride
IUPAC
3-chloro-2,2-dimethylpropanoyl chloride
Lokaler Name
3-Chlor-2,2-dimethylpropanoylchlorid
Englischer Name
3-Chloropivaloyl chloride
Summenformel
C5H8Cl2O
Molmasse
155.02

Namen und Synonyme

3-Chloropivaloyl chloride4300-97-43-chloro-2,2-dimethylpropanoyl chlorideCHLOROPIVALOYL CHLORIDEPropanoyl chloride, 3-chloro-2,2-dimethyl-DTXSID0027567UNII-6UH44S0ZZF6UH44S0ZZFEINECS 224-311-8DTXCID307567MQZNDDUMJVSIMH-UHFFFAOYSA-3-CHLORO-2,2-DIMETHYLPROPIONOYL CHLORIDE
Weitere Namen anzeigen
CPC3-CHLOROPIVALIC CHLORIDE3-CHLORO-2,2-DIMETHYLPROPIONYL CHLORIDEDe pivaloyl chlorideEsophagus EpitheliumChlorothaloyl chlorideB-Chloropivaloyl chloride
3Chloropivaloyl chlorideRefChem:93372betaChloropivaloyl chloride3Chloro2,2dimethylpropaneyl chlorideUN9263Propanoyl chloride, 3chloro2,2dimethyl224-311-8InChI=1/C5H8Cl2O/c1-5(2,3-6)4(7)8/h3H2,1-2H3

Datenbank-Bezeichner

CAS

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,2
Polarare Oberfläche (TPSA)
17,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
2
Schwere Atome
8
Formalladung
0
Komplexität
98,6

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Toxic Gases & Vapors -> Acid Halides

Corrosives

Flash Pointabout 70 °F
Physical Description · 2 Einträge

Chloropivaloyl chloride appears as a colorless liquid. Very toxic by ingestion, inhalation and skin absorption. Corrosive. Contact may severely irritate skin, eyes, and mucous membranes. Used to make other chemicals.

Colorless liquid; [CAMEO]

Physikochemische Eigenschaften

Siedepunkt
85 · 85-86 °C60 mm Hg(lit.)
Dichte
1.199 g/mL · 1.199 g/mL at 25 °C(lit.)
Brechungsindex
20 · n20/D 1.453(lit.)
Flammpunkt
145 °F · 145 °F
Aggregatzustand
liquid
Wichte
1.199 · 1.199
Farbe
Clear, colourless
Wasserlöslichkeit

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards IdentificationToxic/poison by inhalation (TIH/PIH)
Regulatory Information · 4 Einträge

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

REACH registered substance: 3-chloro-2,2-dimethylpropaneyl chloride (EC: 224-311-8)

Propanoyl chloride, 3-chloro-2,2-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

The 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 Inhalation Hazard Corrosive
Fire Hazards · 2 Einträge

Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

· Combustible material: may burn but does not ignite readily.

Health Hazards · 2 Einträge

Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as a chemical intermediate; [CAMEO]
General Manufacturing InformationPropanoyl chloride, 3-chloro-2,2-dimethyl-: ACTIVE
Anwendungen · 2 Einträge

Beschreibung3-Chloropivaloyl chloride (also known as 3-chloro-2, 2-dimethylpropionyl chloride) is a vital acylation reagent and isoxazolone cyclization reagent, is widely used in the organic synthesis industry, is used primarily as a medical intermediate and a pesticide intermediate at present, and is used as a synthetic raw material of a rubber additive and a photographic photosensitive material.

Verwenden3-Chloropivaloyl Chloride is useful in the synthesis of compounds with antimicrobial and antioxidant activities.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

3-Chlor-2,2-dimethylpropansaeureChlorPivaloylchlorid

Nachgelagerte Produkte

Clomazone3-Chloro-N-hydroxy-2,2-dimethyl-propanamide3-Amino-2,2-dimethylpropionamide3-Chloro-N-(3,5-dimethoxyphenyl)-2,2-dimethylpropanamide3,3-Dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]azetidin-2-one

Zugehörige Reaktionen

71
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 16602
HRID 16602als Eduktuspto-grants-2010_06
Reaktionsgleichung von HRID 21636
HRID 21636als Eduktuspto-grants-1995_06
Reaktionsgleichung von HRID 76197
HRID 76197als Eduktuspto-grants-2014_09
Reaktionsgleichung von HRID 80270
HRID 80270als Eduktuspto-grants-2014_09
Reaktionsgleichung von HRID 82893
HRID 82893als Eduktuspto-grants-2014_09
Reaktionsgleichung von HRID 86366
HRID 86366als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 163378
HRID 163378als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 186074
HRID 186074als EduktTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
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Weitere Aktionen
Neue NotizNeue ReaktionAnfrage stellen
4300-97-4
PubChem CID
61345
DTXSID
DTXSID0027567
ChEMBL
CHEMBL3183011
UNII
6UH44S0ZZF
EC Number
224-311-8
Nikkaji
J26.727I
reacts
InChI
InChI=1S/C5H8Cl2O/c1-5(2,3-6)4(7)8/h3H2,1-2H3
InChIKey
MQZNDDUMJVSIMH-UHFFFAOYSA-N
SMILES
C(Cl)(=O)C(C)(C)CCl
CAS Datenbank
4300 · 4300-97-4(CAS DataBase Reference)
EPA chemische Informationen
3 · 3-Chloropivaloyl chloride (4300-97-4)

· TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.

Hazards SummaryCorrosive to skin and eyes; Reacts with water to release hydrochloric acid; [CAMEO]
DOT ID and Guide9263 156
Reactive GroupHalogenated Organic Compounds
Reactivity AlertsHighly Flammable
Reactivity Profile · 1 Eintrag

CHLOROPIVALOYL CHLORIDE is incompatible with strong oxidizing agents, alcohols, bases, including amines. May react vigorously or explosively if mixed with diisopropyl ether or other ethers in the presence of trace amounts of metal salts [J. Haz. Mat., 1981, 4, 291].

DOT Hazard Classification · 6 Einträge

Chloropivaloyl chloride

NA9263

Div 6.1 Poisonous materials (49 eCFR § 173.132)

Div 6.1 Poisonous materials (49 eCFR § 173.132)

PG I: the degree of danger presented by the material is great

Symbol D: The proper shipping name which is appropriate for describing material for domestic transportation

Air and Water ReactionsHighly flammable. Slightly soluble in water and less dense than water. Hence floats on water. Reacts with water to form hydrochloric acid (hydrogen chloride).

Sicherheit und Schutzausrüstung

Fire FightingExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Accidental Release Measures · 2 Einträge

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 Einträge

Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

General First Aid:

Exposure Control and Personal Protection · 2 Einträge

· Wear positive pressure self-contained breathing apparatus (SCBA).

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 ResponseExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Isolation and Evacuation · 4 Einträge

Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Immediate precautionary measure

Small spill:

Small spill:

Personal Protective Equipment (PPE)Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Emergency Response Planning Guidelines· Note: Most foams will react with the material and release corrosive/toxic gases.
Acute Exposure Guideline Levels (AEGLs)The compound is currently at the Holding Status AEGLs which have been reviewed by the NAC/AEGL Committee and are on hold due to insufficient data to develop AEGL values.
AEGLs NotesAEGLs Status: Holding

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

F
19
wgk
3
tsca
TSCA listed
ridadr
UN 3390 6.1/PG 1
hs_code
2915900090
risk_code
34-36/37-23-22-26
hazard_code
C,Xi,T+
hazard_note
Irritant
safety_code
26-36/37/39-45-28
hazard_class
8
packing_group
III