기본 정보
- 표준 SMILES
N#CCC(N)=O- InChIKey
DGJMPUGMZIKDRO-UHFFFAOYSA-N- 분자식
- C3H4N2O
- 평균 분자량
- 84.08 g/mol
- 단동위원소 질량
- 84.03236275
개요
cyanoacetamide has been reported in Apis with data available.
이름 및 식별자
- 우선 이름
- Cyanoacetamide
- IUPAC
- 2-cyanoacetamide
- 현지명
- 2-시아노아세트아미드
- 영어명
- 2-Cyanoacetamide
- 분자식
- C3H4N2O
- 분자량
- 84.08
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
107-91-5- PubChem CID
- 7898
- DTXSID
DTXSID2051552- ChEMBL
CHEMBL2333142- UNII
- YBK38G2YXH
- EC Number
- 203-531-8
- Nikkaji
- J4.067C
물성
구조 계산 물성
- XLogP
- -1
- 극성 표면적
- 66.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 98.6
실험 및 물리화학적 성질
Color/Form
NEEDLES FROM ALCOHOL
PLATES (WATER)
WHITE POWDER
Melting Point
119.5 °C
121.5 °C
물리화학적 성질
- 녹는점
- 119 · 119-121 °C(lit.)
- 끓는 점
- 154.34 °C · 154.34°C (rough estimate)
- 밀도
- 1 · 1,4 g/cm3
- 굴절률
- 1.511 · 1.5110 (estimate)
- 인화점
- 419 °F · 419 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 6.5 ml에 · 냉수: 6.5ml에 1gm이 녹습니다.
- 산도 계수 (pKa)
- -1.27 · -1.27±0.10(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색에서 연한 크림
- 냄새
- 냄새 없는
- 수용성
- 녹는
- Merck
- 14 · 14,2688
- BRN
- 878221 · 878221
- InChI
- 1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
- InChIKey
- DGJMPUGMZIKDRO-UHFFFAOYSA-N
- SMILES
- NC(=O)CC#N
- NIST
- 2 · Acetamide, 2-cyano-(107-91-5)
- EPA
- 2 · 2-Cyanoacetamide (107-91-5)
화학적 성질
White or light yellow needle crystal or powder. Slightly soluble in water, easily soluble in ethanol.
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (77.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 62 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Acetamide, 2-cyano-
Status: Active Update: 26-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/11828
Acetamide, 2-cyano-: Does not have an individual approval but may be used under an appropriate group standard
안전 및 보호
Storage Conditions
SEE CYANIDES. ...MATERIALS WHICH ARE TOXIC AS STORED OR WHICH CAN DECOMP INTO TOXIC COMPONENTS...SHOULD BE STORED IN A COOL, WELL-VENTILATED PLACE, OUT OF DIRECT RAYS OF SUN, AWAY FROM AREAS OF HIGH FIRE HAZARD, & SHOULD BE PERIODICALLY INSPECTED... INCOMPATIBLE MATERIALS SHOULD BE ISOLATED FROM EACH OTHER. /CYANIDES/
Protective Action Criteria (PAC)
0.81 [mg/m3]
8.7 [mg/m3]
52 [mg/m3]
독성 정보
Treatment
Antidotes to cyanide poisoning include hydroxocobalamin and sodium nitrite, which release the cyanide from the cytochrome system, and rhodanase, which is an enzyme occurring naturally in mammals that combines serum cyanide with thiosulfate, producing comparatively harmless thiocyanate. Oxygen therapy can also be administered. (L97)
Health Effects
Exposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma, seizures, apnea, cardiac arrest and death. Chronic inhalation of cyanide causes breathing difficulties, chest pain, vomiting, blood changes, headaches, and enlargement of the thyroid gland. Skin contact with cyanide salts can irritate and produce sores. (L96, L97)
Toxicity Summary
Organic nitriles decompose into cyanide ions both in vivo and in vitro. Consequently the primary mechanism of toxicity for organic nitriles is their production of toxic cyanide ions or hydrogen cyanide. Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). It complexes with the ferric iron atom in this enzyme. The binding of cyanide to this cytochrome prevents transport of electrons from cytochrome c oxidase to oxygen. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. (L97)
Non-Human Toxicity Values
LD50 RATS ORAL MORE THAN 3200 MG/KG
LD50 RATS INTRAPERITONEAL MORE THAN 800 MG/KG
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AB5950000
- ridadr
- UN 3439 6.1/PG 3
- HS 번호
- 29269095
- risk_code
- 22-36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 22-26-28A
- 포장분류
- III
- 기존화학 물질
- KE-0908697-3-22
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 107-91-5(Hazardous Substances Data)
화학 및 산업
약리 정보
Metabolism/Metabolites
Organic nitriles are converted into cyanide ions through the action of cytochrome P450 enzymes in the liver. Cyanide is rapidly absorbed and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (L96)
용도 및 제조
Uses
Used in the synthesis of pharmaceuticals and plastics; [Hawley]
IN ORGANIC SYNTHESES (EG STARTING MATERIAL FOR VITAMIN B6 SYNTHESIS)
응용 분야
일반 설명Cyanoacetamide is the starting reagent for vitamin B6 synthesis. It reacts with reducing carbohydrates in borate buffer to give intense fluorescence andis useful for the automated analysis of carbohydrates as borate complexes.
제조 방법
Cyanoacetamide can be prepared from ethyl cyanoacetate and ammonia. Cool the ethyl cyanoacetate to below 200°C, add concentrated ammonia water to react, and the mixture turns from turbid to clear. After cooling in cold water for 20 minutes, a precipitate is precipitated. After filtration and drying, the crude product is obtained, and then the crude product of cyanoacetamide is added. In the boiling ethanol, after dissolving it, add a small amount of activated carbon for decolorization and purification, filter, cool the filtrate to separate out the precipitate, and dry it at 80-100 ℃ to obtain the fine cyanoacetamide.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의2-Cyanoacetamide is an acetic amide with a nitrile functional group. It is a codon of glutamine that directs the placement of glutamine into a polypeptide.
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