기본 정보
- 표준 SMILES
CCN(CC)C(=O)Cl- InChIKey
OFCCYDUUBNUJIB-UHFFFAOYSA-N- 분자식
- C5H10ClNO
- 평균 분자량
- 135.59 g/mol
- 단동위원소 질량
- 135.04509162
개요
structure
이름 및 식별자
- 우선 이름
- Diethylcarbamoyl chloride
- IUPAC
- N,N-diethylcarbamoyl chloride
- 현지명
- 디에틸카바모일클로라이드
- 영어명
- Diethylcarbamyl chloride
- 분자식
- C5H10ClNO
- 분자량
- 135.59
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
88-10-8- PubChem CID
- 6916
- DTXSID
DTXSID0052598- ChEMBL
CHEMBL3559788- UNII
- 5RIV1U6H5W
- EC Number
- 201-798-5
- Nikkaji
- J33.934B
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 20.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 80.5
실험 및 물리화학적 성질
Chemical Classes
Toxic Gases & Vapors -> Acid Halides
Flammable agents - 2nd degree
Flash Point
163 - 172 °C
325-342 °F (OPEN CUP)
물리화학적 성질
- 녹는점
- 32 °C · −32 °C(lit.)
- 끓는 점
- 117 · 117-123 °C133 mm Hg(lit.)
- 밀도
- 1.07 g/mL · 1.07 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.451(lit.)
- 인화점
- 167 °F · 167 °F
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 용해도
- 클로로포름, 메탄올(약간)에 용해됨
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- -1.85 · -1.85±0.70(Predicted)
- 색상
- 투명한
- Specific Gravity
- 1.07 · 1.070
- 수용성
- 가수 분해
- BRN
- 506687 · 506687
- 안정성
- 수분에 민감한
- 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
- NIST
- Carbamic chloride, diethyl-(88-10-8)
- EPA
- Diethylcarbamoyl chloride (88-10-8)
화학적 성질
clear yellow to brownish liquid
안전 및 규제
GHS 분류
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)
유해성 정보
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
안전 및 보호
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.
독성 정보
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/
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- FD4025000
- ridadr
- UN 3265 8/PG 3
- HS 번호
- 29241990
- risk_code
- 20/22-36/37/38-40
- hazard_code
- Xn
- safety_code
- 26-36/37
- 포장분류
- II
- 위험 등급
- 8
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
- 유해 물질 데이터
- 88-10-8(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used as an intermediate in the synthesis of herbicides; [HSDB]
INTERMEDIATE IN SYNTHESIS OF HERBICIDES
응용 분야
용도It 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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
관련 반응
연결된 노트
불러오는 중…