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Isobutylchlorformiat

Isobutyl chloroformate

HCID 62365
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Grundinformationen

CAS
543-27-1
Standard-SMILES
CC(C)COC(=O)Cl
InChIKey
YOETUEMZNOLGDB-UHFFFAOYSA-N
Summenformel
C5H9ClO2
Durchschnittliche Molmasse
136,58 g/mol
Monoisotopische Masse
136,0291072

Überblick

Isobutyl chloroformate appears as a colorless to light-colored liquid. Insoluble in water and denser than water. Very corrosive to skin, eyes, and mucous membranes. Very toxic by ingestion, inhalation and skin absorption. Combustible.

Namen und Bezeichner

Bevorzugter Name
Isobutyl chloroformate
IUPAC
2-methylpropyl carbonochloridate
Lokaler Name
Isobutylchlorformiat
Englischer Name
Isobutyl chloroformate
Summenformel
C5H9ClO2
Molmasse
136.58

Namen und Synonyme

Isobutyl chloroformate543-27-12-Methylpropyl chloroformate2-Methylpropyl carbonochloridateIsobutyl chlorocarbonateChloroformic acid isobutyl esterCARBONOCHLORIDIC ACID, 2-METHYLPROPYL ESTERChlorocarbonic acid isobutyl esterFormic acid, chloro-, isobutyl ester6S785TC0OBNSC-8429DTXSID8052194
Weitere Namen anzeigen
IBCFisobutyl chloformateIsobuthyl chloroforMate2-methyl-1-propylchlorocarbonateoroformateIsobutyl chloroforma
RefChem:149079DTXCID3030765208-840-1isobutyl carbonochloridatei-Butyl chloroformateIsobutylchloroformateIsobutyl chloridocarbonateNSC 8429

Datenbank-Bezeichner

CAS
543-27-1
PubChem CID
62365
DTXSID
DTXSID8052194
UNII

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,8
Polarare Oberfläche (TPSA)
26,3 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
3
Schwere Atome
8
Formalladung
0
Komplexität
80,5

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Toxic Gases & Vapors -> Acid Halides

Flammable agents - 3rd degree

SpringerMaterials PropertiesDielectric constant
LogP1.54 (calculated)
Density · 3 Einträge

1.04 g/cm³

Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.04

1.053 @25 °C

SolubilitySolubility in water: reaction
Flash Point27 °C c.c.
Boiling Point · 2 Einträge

129 °C

128.7 °C @760 [mm Hg]

Vapor DensityRelative vapor density (air = 1): 4.71
Vapor Pressure · 2 Einträge

16.5 [mmHg]

Vapor pressure, kPa at 20 °C: 2.2

Physical Description

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 · 6 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P234, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P370+P378, P390, P403+P233, P403+P235, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 163 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Carbonochloridic acid, 2-methylpropyl ester

REACH registered substance: Isobutyl chloroformate (EC: 208-840-1)

Isobutylchlorofomate: 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.)

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
DOT LabelPoison Corrosive Flammable Liquid
Fire Hazards · 2 Einträge

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

Flammable. Gives off irritating or toxic fumes (or gases) in a fire. Above 27 °C explosive vapour/air mixtures may be formed.

Health Hazards

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as A peptide reagent; [Hawley]
General Manufacturing InformationCarbonochloridic acid, 2-methylpropyl ester: ACTIVE

Anwendungen

VerwendenIsobutyl chloroformate is used as a peptide reagent. It is also used in the preparation of phenethyl-carbamic acid isobutyl ester by reaction with phenethylamine.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Gly-7-amino-4-methylcoumarinCefpiramide acidDiisobutylcarbonatisoglutamine(S)-2-(N-Methyl-3-(Methyldisulfanyl)propanaMido)propanoic acid4-Hydroxybutanoic acid methyl esterFmoc-aspartimol(OtBu)IsopropylmalonsureZ-Pro-betanaCarbamic acid, (2-amino-1-methyl-2-oxoethyl)-, 2-methylpropyl ester (9CI)Z-Leu-NH2

Zugehörige Reaktionen

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Reaktionsgleichung von HRID 3656
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Reaktionsgleichung von HRID 3657
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Reaktionsgleichung von HRID 3661
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Reaktionsgleichung von HRID 3783
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6S785TC0OB
EC Number
208-840-1
Nikkaji
J95.612K
· 3 Einträge

Isobutyl chloroformate appears as a colorless to light-colored liquid. Insoluble in water and denser than water. Very corrosive to skin, eyes, and mucous membranes. Very toxic by ingestion, inhalation and skin absorption. Combustible.

Clear liquid; [Merck Index] Colorless liquid with a pungent odor; [ICSC]

COLOURLESS LIQUID WITH PUNGENT ODOUR.

Physikochemische Eigenschaften

Schmelzpunkt
-80 °C · -80°C
Siedepunkt
128.8 °C · 128.8 °C(lit.)
Dichte
1.053 g/mL · 1.053 g/mL at 25 °C(lit.)
Dampfdruck
0.33 mm · 0.33 mm Hg ( 20 °C)
Brechungsindex
20 · n20/D 1.407(lit.)
Flammpunkt
82 °F · 82 °F
storage temp.
2 · 2-8°C
Löslichkeit
benzene: miscible
Aggregatzustand
Liquid
Farbe
Clear
Wasserlöslichkeit
Immiscible with water.
Merck
14 · 14,5139
BRN
956590 · 956590
Dielectric constant
9.2 · 9.2(20℃)
Stabilität
Moisture Sensitive
Major Application
peptide synthesis
InChI
1S/C5H9ClO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
InChIKey
YOETUEMZNOLGDB-UHFFFAOYSA-N
SMILES
ClC(=O)OCC(C)C
CAS Datenbank
543 · 543-27-1(CAS DataBase Reference)
NIST chemische Informationen
Isobutyl chloroformate(543-27-1)
EPA chemische Informationen
Isobutyl chloroformate (543-27-1)
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Hazards Summary · 1 Eintrag

An eye and mucous membrane irritant (vapors); [Merck Index] Corrosive; [Hawley] Reacts with water evolving hydrogen chloride; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause pulmonary edema; [ICSC] Highly flammable; Reacts with water exothermically forming hydrogen chloride gas; Highly corrosive to skin, eyes, and mucous membranes; [CAMEO] Corrosive to skin and eyes; [eChemPortal: ERMA] A lachrymator; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline] See CHLOROFORMATES.

Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
UN ClassificationUN Hazard Class: 6.1; UN Subsidiary Risks: 3 and 8; UN Pack Group: II
Reactivity AlertsHighly Flammable
Reactivity Profile · 1 Eintrag

ISOBUTYL CHLOROFORMATE is incompatible with water, 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].

Chemical DangersDecomposes on burning. This produces toxic and corrosive fumes. Reacts with water and moisture. This produces hydrogen chloride.
Packaging and LabellingDo not transport with food and feedstuffs. Unbreakable packaging. Put breakable packaging into closed unbreakable container.

Sicherheit und Schutzausrüstung

Fire Fighting · 2 Einträge

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

NO water. Use dry powder, carbon dioxide, alcohol-resistant foam. In case of fire: keep drums, etc., cool by spraying with water. NO direct contact with water.

First Aid Measures · 4 Einträge

Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer for medical attention.

Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer for medical attention .

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

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

First AidExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Safe StorageFireproof. Dry. Well closed. Provision to contain effluent from fire extinguishing. Separated from food and feedstuffs. Store in an area without drain or sewer access.
Exposure Control and Personal Protection · 2 Einträge

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].

0.2 [ppm]

Nonfire Spill ResponseExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Spillage Disposal · 1 Eintrag

Evacuate danger area! Consult an expert! Personal protection: chemical protection suit including self-contained breathing apparatus. Do NOT let this chemical enter the environment. Collect leaking and spilled liquid in sealable dry plastic containers as far as possible. Absorb remaining liquid in dry sand or inert absorbent. Then store and dispose of according to local regulations.

Isolation and EvacuationExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Eye PreventionWear face shield or eye protection in combination with breathing protection.
Fire PreventionNO open flames, NO sparks and NO smoking. Above 27 °C use a closed system, ventilation and explosion-proof electrical equipment.
Inhalation RiskA harmful contamination of the air will be reached very quickly on evaporation of this substance at 20 °C.
Skin PreventionProtective gloves. Protective clothing.

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.
Exposure RoutesThe substance can be absorbed into the body by inhalation of its vapour and by ingestion.
Signs and Symptoms · 4 Einträge

Sore throat. Burning sensation. Cough. Laboured breathing. Shortness of breath. Symptoms may be delayed.

Redness. Pain. Skin burns.

Redness. Pain. Severe deep burns.

Abdominal pain. Burning sensation. Shock or collapse.

ICSC Environmental DataThe substance is toxic to aquatic organisms.

Sicherheitsdaten

F
10-19
wgk
2
tsca
TSCA listed
ridadr
UN 3390 6.1/PG 1
hs_code
29159000
risk_code
10-22-23-34
Toxizität
LD50 orally in Rabbit: 1400 mg/kg
hazard_code
T
safety_code
26-36/37/39-45
hazard_class
6.1
packing_group
I
Speicherklasse
3 - Flammable liquids
Hazard Classifications
Acute Tox. 2 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B