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4-クロロブチリルクロリド

4-Chlorobutyryl chloride

HCID 78370
ノートを作成反応を作成見積依頼を出す
印刷プレビュー
基本情報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
部分構造検索類似構造を探す

基本情報

CAS
4635-59-0
標準SMILES
O=C(Cl)CCCCl
InChIKey
CDIIZULDSLKBKV-UHFFFAOYSA-N
分子式
C4H6Cl2O
平均分子量
140.99 g/mol
単同位体質量
139.97957017

名称と識別子

優先名称
4-Chlorobutyryl chloride
IUPAC
4-chlorobutanoyl chloride
現地名
4-クロロブチリルクロリド
英語名
4-Chlorobutyryl chloride
分子式
C4H6Cl2O
分子量
141

名称と別名

4-Chlorobutyryl chloride4-Chlorobutanoyl chlorideButanoyl chloride, 4-chloro-4-Chlorobutyroyl chloride4-Chlorobutyric acid chloride4-Chlorobutanoic acid chloridegamma-Chlorobutyryl chlorideButyryl chloride, 4-chloro-gamma-Chlorobutyroyl chlorideHSDB 7299EINECS 225-059-1UNII-3663U0VKRI
名称をさらに表示
4-クロロブチリルクロリド4-クロロブタノイル=クロリド1,4-ジクロロ-1-ブタノン4-クロロブタノイルクロリド4-クロロ酪酸クロリド4-クロロブタン酸クロリド4-クロロブチリルクロライド塩化4-クロロ酪酸 塩化物塩化4-クロロブチリル塩化4‐クロロブチリル塩化4-クロロブチロイル塩化4-クロロブタノイル塩化4-クロロ酪酸4-CBCMONA-002orobutyryL4-Chlorobutyryl4-Chlorobutyryl chlo4-Chlorbutyrylchlorid-Chlorobutyrylchloride4-chloroprene chloride4-CHLOROBUTRYL CHLORIDE
.gamma.-Chlorobutyryl chloride3663U0VKRI4-Chlorobutyl chlorideDTXSID6052114CDIIZULDSLKBKV-UHFFFAOYSA-.gamma.-Chloro-n-butyryl chlorideEC 225-059-1.OMEGA.-CHLOROBUTYRYL CHLORIDE

データベース識別子

CAS
4635-59-0
PubChem CID
78370
DTXSID
DTXSID6052114
UNII
3663U0VKRI
EC Number
225-059-1
Nikkaji
J26.724D

物性

構造計算による物性

XLogP
1.7
極性表面積
17.1 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
3
重原子数
7
形式電荷
0
複雑度
62.7

実験および物理化学的性質

Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Density · 2 件

1.258

1.258 @25 °C

SolubilitySoluble in ethanol
Boiling Point · 2 件

173.5 °C

173.5 °C @760 [mm Hg]

Vapor Pressure · 3 件

1.32 [mmHg]

1.32 mm Hg at 25 °C at 25 °C /Estimated/

1.32 [mm Hg] @25 °C

Refractive IndexIndex of refraction = 1.462
Physical DescriptionLight gold liquid; [MSDSonline]
Other Experimental PropertiesHydroxyl radical reaction rate constant = 1.8X10-12 cu cm/molec-sec at 25 °C /Estimated/

物理化学的性質

融点

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 · 4 件

Danger

H290 (67.1%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 161 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Butanoyl chloride, 4-chloro-

Status: Active Update: 27-06-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/5789

4-Chlorobutyryl chloride: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryReacts violently with water; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause edema and chemical pneumonitis; [MSDSonline]
Hazard Classes and CategoriesMet. Corr. 1 (67.1%)

安全と保護具

Disposal Methods · 1 件

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

化学と産業

用途と製造

General Manufacturing InformationButanoyl chloride, 4-chloro-: ACTIVE

応用分野

用途有機合成原料。

使用4-Chlorobutyryl chloride (4-CBCl) is mainly used in the production of pharmaceuticals and agrochemicals. It is used as pyrazinamide intermediate.

上流・下流製品情報

上流原料

塩化亜鉛γ-ブチロラクトン

下流製品

4-クロロフェニル シクロプロピル ケトンレベチラセタムテルフェナジンシクロプロパンカルボン酸4'-クロロ-γ-クロロブチロフェノンシクロプロピル(4-フルオロフェニル)メタノン4-Chloro-1-morpholin-4-yl-1-butanone4-chloro-1-(piperidin-1-yl)butan-1-one

関連反応

564 件
反応記録を作成
HRID 954 の反応式
HRID 954反応物としてuspto-grants-1998_03
HRID 958 の反応式
HRID 958反応物としてuspto-grants-1998_03
HRID 960 の反応式
HRID 960反応物としてuspto-grants-1998_03
HRID 4954 の反応式
HRID 4954反応物としてuspto-grants-1993_09
HRID 8204 の反応式
HRID 8204反応物としてuspto-grants-2006_08
HRID 8798 の反応式
HRID 8798反応物としてuspto-grants-2006_08
HRID 17861 の反応式
HRID 17861反応物としてuspto-grants-2010_06
HRID 18128 の反応式
HRID 18128反応物としてuspto-grants-2010_06
1 / 71 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
-47 °C · -47 °C
沸点
173 · 173-174 °C(lit.)
比重(密度)
1.26 g/mL · 1.26 g/mL at 25 °C(lit.)
蒸気圧
3 mm · 3 mm Hg ( 20 °C)
屈折率
20 · n20/D 1.461(lit.)
闪点
163 °F · 163 °F
貯蔵温度
30 °C · Store below +30°C.
溶解性
Chloroform, DMSO (Sparingly), Ethyl Acetate (Slightly)
外見
液体
色
無色透明~黄色
爆発限界(explosive limit)
5.5 · 5.5-11.7%(V)
水溶解度
ジエチルエーテル、エタノールに溶け、水に溶けにくい。
BRN
773860 · 773860
安定性
Hygroscopic, Moisture Sensitive
InChI
1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2
InChIKey
CDIIZULDSLKBKV-UHFFFAOYSA-N
SMILES
ClCCCC(Cl)=O
CAS データベース
4635 · 4635-59-0(CAS DataBase Reference)
NISTの化学物質情報
4 · Butanoyl chloride, 4-chloro-(4635-59-0)
EPAの化学物質情報
4 · Butanoyl chloride, 4-chloro- (4635-59-0)

化学的性質

化学的特性Clear colorless to yellow liquid

Protective Action Criteria (PAC) · 3 件

0.43 [mg/m3]

4.8 [mg/m3]

29 [mg/m3]

毒性情報

Environmental FateAQUATIC FATE: 4-Chlorobutyryl chloride 2,4 is expected to hydrolyze rapidly in water to form 4-chlorobutyric acid(1).
Adverse EffectsDermatotoxin - Skin burns.
Non-Human Toxicity Excerpts · 5 件

/LABORATORY ANIMALS: Acute Exposure/ In a further acute toxicity study in rats, the LD50 was determined as 1350 mg/kg body weight following oral administration of a 4.3- to 92.8 percent solution of the substances in olive oil and a 14 day observation period (male rats approximately 1500 mg/kg body weight, female rats 1210 mg/kg body weight; 5 male and 5 female rats). The LD100 was 2150 mg/kg body weight (death occurring within 1 hour), while the LD0 was 215 mg/kg body weight. The clinical signs of toxicity observed included staggering, tremors, apathy, dyspnoea, atonia, exsiccosis and paresis. Autopsy revealed atrial dilatation of the heart and congestive hyperemia, acinar pattern of the liver as well as several instances of hemorrhagic eschar formatio on the gastric mucosa and pronounced reddening of the intestinal mucosa. All animals sacrificed at the end of the test were found to have adhesions between the forestomach and the spleen, the liver and the peritoneum.

/LABORATORY ANIMALS: Acute Exposure/ In mice, exposure to 4-chlorobutanoic acid chloride vapors causes sensory irritation of the upper respiratory tract with biphasic impairment of respiratory rate.

/LABORATORY ANIMALS: Acute Exposure/ The application of the neat substance to the skin and eyes of rabbits produces a very severe corrosive effect.

/LABORATORY ANIMALS: Acute Exposure/ Groups of 5 male and 5 female Wistar rats each (average initial weights 317 g and 197 g, respectively) inhaled 4-chlorobutanoic acid chloride (purity of test substance 99.5%) at concentrations of 510, 650 and 870 mg/cu m in a single exposure lasting 4 hours. The observation period was 14 days. The signs of toxicity included labored breathing, closed eyes, piloerection, hunched posture and during the observation period a deteriorated general condition, irregular breathing, encrustations around the nares, including wounded noses, and encrustations around the eyes. Of all 10 rats exposed to the highest concentration (870 mg/cu m), 8 died or had to be killed in extremis in the course of the observation period. No deaths occurred in the other two concentration groups (650 and 510 mg/cu m). Body weight was extremely low in most of the animals which died and was also markedly decreased in the surviving animals up to day 7 of observation, though normal weight was regained by day 14 of the observation period. Post-mortems on the deceased rats revealed considerable abnormalities of the lungs (swellings, atelectasis, irregular surface markings, spongy appearance), and some of the rats which were sacrificed at the end of the observation period were found to have greyish, pale or spotted lungs. In addition, the gastrointestinal tracts of several of the deceased rats were filled with air. ...

For more Non-Human Toxicity Excerpts (Complete) data for 4-CHLOROBUTYRYL CHLORIDE (7 total), please visit the HSDB record page.

Environmental Abiotic Degradation4-Chlorobutyryl chloride 2,4 is expected to hydrolyze rapidly in water to form 4-chlorobutyric acid(1).
Antidote and Emergency Treatment · 2 件

Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist respirations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Activated charcoal is not effective ... . Do not attempt to neutralize because of exothermic reaction. Cover skin burns with dry, sterile dressings after decontamination ... . /Organic acids and related compounds/

Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in respiratory arrest. Early intubation, at the first sign of upper airway obstruction, may be necessary. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Organic acids and related compounds/

Toxicity DataLC50 (rat) = 650 mg/m3/4h
Non-Human Toxicity Values · 3 件

LC50 Rat inhalation 650 to 870 mg/cu m/4hr

LD50 Rat oral 1350 mg/kg bw

LD50 Rat oral 1510 mg/kg bw

安全データ

wgk
1
tsca
TSCA listed
rtecs
EM1406000
ridadr
UN 3390 6.1/PG 1
hs_code
29159080
risk_code
22-23-35
化審法
(2)-3787
消防法
危-4-3-III
hazard_code
T,C
hazard_note
Toxic/Corrosive/Moisture Sensitive
safety_code
26-28-36/37/39-45-28A
hazard_class
6.1
packing_group
II
自然発火温度
824 °F
Hazard Classifications
Acute Tox. 2 InhalationAcute Tox. 4 OralAquatic Acute 1Eye Dam. 1Met. Corr. 1Skin Corr. 1A
ストレージクラス
6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
有毒物質データの
4635-59-0(Hazardous Substances Data)
Butanoic acid, 4-chloro-, 2-(diphenylMethylene)hydrazide
4-クロロ-1-(3-メトキシフェニル)-1-オキソブタン
1-[(1R)-1-Phenylethyl]pyrrolidin-2-one
4-Chloro-1-(4-ethoxy-phenyl)-butan-1-one
4-Chloro-N-cyclohexyl-N-MethylbutyraMide, 97%
4-クロロ-4'-フルオロブチロフェノン