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クロロぎ酸イソブチル

Isobutyl chloroformate

HCID 62365
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
543-27-1
標準SMILES
CC(C)COC(=O)Cl
InChIKey
YOETUEMZNOLGDB-UHFFFAOYSA-N
分子式
C5H9ClO2
平均分子量
136.58 g/mol
単同位体質量
136.0291072

概要

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.

名称と識別子

優先名称
Isobutyl chloroformate
IUPAC
2-methylpropyl carbonochloridate
現地名
クロロぎ酸イソブチル
英語名
Isobutyl chloroformate
分子式
C5H9ClO2
分子量
136.58

名称と別名

Isobutyl chloroformate543-27-12-Methylpropyl chloroformate2-Methylpropyl carbonochloridateIsobutyl chlorocarbonateChloroformic acid isobutyl esterCARBONOCHLORIDIC ACID, 2-METHYLPROPYL ESTERChlorocarbonic acid isobutyl esterFormic acid, chloro-, isobutyl ester6S785TC0OBNSC-8429DTXSID8052194
名称をさらに表示
クロロぎ酸イソブチルクロリド炭酸イソブチルクロロぎ酸2-メチルプロピルイソブチルクロロフォ-メ-トクロロぎ酸ISO-ブチルクロロ蟻酸イソブチルクロロ炭酸イソブチルエステルクロロ炭酸イソブチルイソブチル=クロロホルマートIBCFisobutyl chloformateIsobuthyl chloroforMate2-methyl-1-propylchlorocarbonateoroformateIsobutyl chloroforma
RefChem:149079DTXCID3030765208-840-1isobutyl carbonochloridatei-Butyl chloroformateIsobutylchloroformateIsobutyl chloridocarbonateNSC 8429

データベース識別子

CAS
543-27-1
PubChem CID
62365
DTXSID
DTXSID8052194
UNII
6S785TC0OB
EC Number
208-840-1
Nikkaji
J95.612K

物性

構造計算による物性

XLogP
2.8
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
3
重原子数
8
形式電荷
0
複雑度
80.5

実験および物理化学的性質

Chemical Classes · 2 件

Toxic Gases & Vapors -> Acid Halides

Flammable agents - 3rd degree

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

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 件

129 °C

128.7 °C @760 [mm Hg]

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

16.5 [mmHg]

Vapor pressure, kPa at 20 °C: 2.2

Physical Description · 3 件

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.

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

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]

危険有害性情報

Regulatory Information · 4 件

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 件

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

化学と産業

用途と製造

UsesUsed as A peptide reagent; [Hawley]
General Manufacturing InformationCarbonochloridic acid, 2-methylpropyl ester: ACTIVE
応用分野 · 4 件

用途重合触媒?医薬?農薬?樹脂改質剤原料

用途ペプチド合成における混合酸無水物法。

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

一般的な説明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.

調製方法 · 1 件

純化方法It can be dried over CaCl2 and fractionated at atmospheric pressure while keeping moisture out. Its purity can be checked by conversion to the phenyl urethane derivative with PhNCO [Saunders et al. J Am Chem Soc 73 3796 1951.] IR: 1780cm-1 [Thompson & Jameson Spectrochim Acta 13 236 1959, R.se JustusLiebigs Ann Chem 205 227 1880]. [Beilstein 3 IV 26.]

上流・下流製品情報

下流製品

H-GLY-AMC臭化水素酸塩セフピラミド炭酸ジイソブチル2-アミノ-5-ヒドロキシ-5-オキソペンタンアミド

関連反応

3,801 件
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HRID 3614 の反応式
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HRID 3656 の反応式
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HRID 3657 の反応式
HRID 3657反応物としてuspto-grants-1998_03
HRID 3661 の反応式
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HRID 3783 の反応式
HRID 3783反応物としてuspto-grants-1988_02
1 / 476 ページ

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す

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

COLOURLESS LIQUID WITH PUNGENT ODOUR.

物理化学的性質

融点
-80 °C · -80°C
沸点
128.8 °C · 128.8 °C(lit.)
比重(密度)
1.053 g/mL · 1.053 g/mL at 25 °C(lit.)
蒸気圧
0.33 mm · 0.33 mm Hg ( 20 °C)
屈折率
20 · n20/D 1.407(lit.)
闪点
82 °F · 82 °F
貯蔵温度
2 · 2-8°C
溶解性
ベンゼン：混和性
外見
液体
色
クリア
水溶解度
水と混和しない。
Merck
14 · 14,5139
BRN
956590 · 956590
Dielectric constant
9.2 · 9.2(20℃)
安定性
湿気に敏感
主な用途
ペプチド合成
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 データベース
543 · 543-27-1(CAS DataBase Reference)
NISTの化学物質情報
Isobutyl chloroformate(543-27-1)
EPAの化学物質情報
Isobutyl chloroformate (543-27-1)

化学的性質

化学的特性clear liquid

Hazards Summary · 1 件

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 件

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.

安全と保護具

Fire Fighting · 2 件

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 件

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 件

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 件

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.

毒性情報

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 件

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.

安全データ

F
10-19
wgk
2
tsca
TSCA listed
ridadr
UN 3390 6.1/PG 1
毒性
LD50 orally in Rabbit: 1400 mg/kg
hs_code
29159000
risk_code
10-22-23-34
化審法
(2)-1704
消防法
危-4-2-III
hazard_code
T
safety_code
26-36/37/39-45
hazard_class
6.1
packing_group
I
Hazard Classifications
Acute Tox. 2 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B
ストレージクラス
3 - Flammable liquids
(S)-2-(N-Methyl-3-(Methyldisulfanyl)propanaMido)propanoic acid
4-ヒドロキシ酪酸メチル
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イソプロピルマロン酸
Z-Pro-betana
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Z-Leu-NH2