基本情報
- 標準SMILES
CCN(CC)C(=O)Cl- InChIKey
OFCCYDUUBNUJIB-UHFFFAOYSA-N- 分子式
- C5H10ClNO
- 平均分子量
- 135.59 g/mol
- 単同位体質量
- 135.04509162
概要
structure
名称と識別子
- 優先名称
- Diethylcarbamoyl chloride
- IUPAC
- N,N-diethylcarbamoyl chloride
- 現地名
- ジエチルカルバミン酸 クロリド
- 英語名
- Diethylcarbamyl chloride
- 分子式
- C5H10ClNO
- 分子量
- 135.59
名称と別名
名称をさらに表示
データベース識別子
- CAS
88-10-8- PubChem CID
- 6916
- DTXSID
DTXSID0052598- ChEMBL
CHEMBL3559788- UNII
- 5RIV1U6H5W
- EC Number
- 201-798-5
- Nikkaji
- J33.934B
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 20.3 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
- 2
- 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
Toxic Gases & Vapors -> Acid Halides
Flammable agents - 2nd degree
Flash Point
163 - 172 °C
325-342 °F (OPEN CUP)
物理化学的性質
- 融点
- 32 °C · −32 °C(lit.)
- 沸点
- 117 · 117-123 °C133 mm Hg(lit.)
- 比重(密度)
- 1.07 g/mL · 1.07 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.451(lit.)
- 闪点
- 167 °F · 167 °F
- 貯蔵温度
- 2 · Inert atmosphere,2-8°C
- 溶解性
- Chloroform (Soluble), Methanol (Slightly)
- 外見
- 液体
- 酸解離定数(Pka)
- -1.85 · -1.85±0.70(Predicted)
- 色
- クリア
- 比重
- 1.07 · 1.070
- 水溶解度
- 加水分解
- BRN
- 506687 · 506687
- 安定性
- Moisture Sensitive
- InChI
- 1S/C5H10ClNO/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3
- InChIKey
- OFCCYDUUBNUJIB-UHFFFAOYSA-N
- SMILES
- CCN(CC)C(Cl)=O
- CAS データベース
- 88 · 88-10-8(CAS DataBase Reference)
- NISTの化学物質情報
- Carbamic chloride, diethyl-(88-10-8)
- EPAの化学物質情報
- Diethylcarbamoyl chloride (88-10-8)
化学的性質
化学的特性clear yellow to brownish liquid
安全と法規制
GHS分類
GHS Classification
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Status: Active Update: 19-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19790
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.)
Hazards Summary
A skin, eye, and respiratory tract irritant; Harmful by ingestion and inhalation; [eChemPortal: ESIS] Intraperitoneal LD50 (mouse) = 750 mg/kg; [HSDB] Reacts violently with water; An irritant; [MSDSonline] Could be carcinogenic for man but not conclusive because of insufficient data; [MAK] See Dimethyl carbamoyl chloride.
NFPA Hazard Classification
2 - Materials that, under emergency conditions, can cause temporary incapacitation or residual injury.
1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.
2 - Materials that readily undergo violent chemical changes at elevated temperatures and pressures.
W - No water: Materials that react violently or explosively with water.
Hazard Classes and Categories
Acute Tox. 4 (100%)
Carcinogenicity - category 2
Flammable agents - 2nd degree, Reactive agents - 2nd degree
Carc. 2
安全と保護具
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
毒性情報
Non-Human Toxicity Excerpts
AUTORADIOGRAPHIC IDENTIFICATION OF UNSCHEDULED DNA SYNTH (UDS) IN CULTURES OF RAT HEPATOCYTES PROPOSED AS PREDICTIVE TEST FOR MUTAGENS/CARCINOGENS. CONCN USED FOR QUANTIFICATION: 500 NMOLES/ML; NUCLEAR GRAIN COUNTS 0.8 +/- 1.5; CONTROL 0.5 +/- 1.0. RESULTS: NEGATIVE.
MUTAGENICITY OF DIMETHYLCARBAMOYL CHLORIDE & DIETHYLCARBAMOYL CHLORIDE IN 2 STRAINS OF ESCHERICHIA COLI WAS STUDIED. DIETHYYLCARBAMOYL CHLORIDE WAS A SOMEWHAT WEAKER MUTAGEN THAN DIMETHYLCARBAMOYL CHLORIDE.
Antidote and Emergency Treatment
Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. 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 ... . Anticipate seizures 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 ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poison A and B/
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. 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. Watch for signs of fluid overload ... . Treat seizures with diazepam (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Poison A and B/
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- FD4025000
- ridadr
- UN 3265 8/PG 3
- hs_code
- 29241990
- risk_code
- 20/22-36/37/38-40
- 化審法
- (2)-2859
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 26-36/37
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 10 - Combustible liquids
- 有毒物質データの
- 88-10-8(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used as an intermediate in the synthesis of herbicides; [HSDB]
INTERMEDIATE IN SYNTHESIS OF HERBICIDES
応用分野
用途有機合成原料。
使用It is used in the production of pharma ingredients. It is a reagent in the synthesis of S-Methyl-N,N-diethylthiocarbamate Sulfoxide, which is an oxygenated metabolite of Disulfiram (Antabuse) that is capable of in vitro inactivation of liver mitochondrial aldehyde dehydrogenase.
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上流原料
下流製品
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