基本情報
- 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
名称をさらに表示
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
Density
1.258
1.258 @25 °C
Boiling Point
173.5 °C
173.5 °C @760 [mm Hg]
Vapor Pressure
1.32 [mmHg]
1.32 mm Hg at 25 °C at 25 °C /Estimated/
1.32 [mm Hg] @25 °C
物理化学的性質
- 融点
- -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
安全と法規制
GHS分類
GHS Classification
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
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
安全と保護具
Disposal Methods
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.
Protective Action Criteria (PAC)
0.43 [mg/m3]
4.8 [mg/m3]
29 [mg/m3]
毒性情報
Non-Human Toxicity Excerpts
/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.
Antidote and Emergency Treatment
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/
Non-Human Toxicity Values
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)
化学と産業
用途と製造
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
下流製品
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