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Glutaronitrile

HCID 10994
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
544-13-8
표준 SMILES
N#CCCCC#N
InChIKey
ZTOMUSMDRMJOTH-UHFFFAOYSA-N
분자식
C5H6N2
평균 분자량
94.11 g/mol
단동위원소 질량
94.05309819

개요

Glutaronitrile is a chemical compound of cyanide.

이름 및 식별자

우선 이름
Glutaronitrile
IUPAC
pentanedinitrile
영어명
Glutaronitrile
분자식
C5H6N2
분자량
94.11

이름 및 동의어

GlutaronitrilePENTANEDINITRILE544-13-81,3-DicyanopropaneGlutarodinitrileGlutaric acid dinitrile1,3-TrimethylenedinitrilePyrotartaric acid nitrileTrimethylene dicyanideGlutaric dinitrileNSC 3807UNII-01ZI68F3CQ
이름 더 보기
GlutaronitrleutaronitriLPentanedinitrlieGlutaronitrile>1,3-Dicyanopopane.
EINECS 208-861-601ZI68F3CQBRN 1738385AI3-07024NSC-3807GLUTARONITRILE [MI]4-02-00-01941 (Beilstein Handbook Reference)DTXSID6060266

데이터베이스 식별자

CAS
544-13-8
PubChem CID
10994
DTXSID
DTXSID6060266
UNII
01ZI68F3CQ
EC Number
208-861-6
Nikkaji
J54.244J

물성

구조 계산 물성

XLogP
-0.7
극성 표면적
47.6 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
7
형식 전하
0
복잡도
104

실험 및 물리화학적 성질

SpringerMaterials PropertiesSchoenflies notation
LogP-0.72

물리화학적 성질

녹는점
29 °C · −29 °C(lit.)
끓는 점
285 · 285-287 °C(lit.)
밀도
0.995 g/mL · 0.995 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.434(lit.)
인화점
230 °F · >230 °F
저장 조건
30 °C · Store below +30°C.
용해도
2 O: · H2O: 용해성
물리적 상태
투명한 액체
색상
무색~연황색
수용성
녹는
Merck
14 · 14,4474
BRN
1738385 · 1738385
Henry's Law Constant
7.8 · 7.8×102 mol/(m3Pa) at 25℃, Plyasunov et al. (2006)
InChI
1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2
InChIKey
ZTOMUSMDRMJOTH-UHFFFAOYSA-N

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationPentanedinitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (100%)

독성 정보

Treatment · 1건

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 · 1건

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)

Exposure RoutesOral (L96) ; inhalation (L96) ; dermal (L96)
Toxicity Summary · 1건

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)

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

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

General Manufacturing InformationPentanedinitrile: ACTIVE
응용 분야 · 1건

용도Glutaronitrile can be used as: An electrolyte additive in high energy/power Li-ion batteries. A glutarate ligand source to prepare zinc glutarate (ZnGA) by reacting with zinc perchlorate hexahydrate. A reactant to synthesize pentanedithioamide by reacting with Lawesson′s reagent in the presence of boron trifluoride etherate (BF3.OEt2).

상·하류 제품 정보

상류 원료

1,2-디브로모프로판

하류 제품

Diethyl glutarate글루타르산카다베린5-(4-메톡시페닐)-5-옥소발레로니트릴

공급사65 곳

관련 반응

2건
반응 기록 만들기
HRID 538088 반응식
HRID 538088반응물로uspto-grants-2014_10
HRID 1910464 반응식
HRID 1910464반응물로uspto-grants-2013_12

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
SMILES
N#CCCCC#N
NIST
Glutaronitrile(544-13-8)
EPA
Pentanedinitrile (544-13-8)

화학적 성질

Clear colorless to yellow liquid

Signs and SymptomsCyanide poisoning is identified by rapid, deep breathing and shortness of breath, general weakness, giddiness, headaches, vertigo, confusion, convulsions/seizures and eventually loss of consciousness. (L96, L97)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
YI3500000
ridadr
UN 2810 6.1/PG 3
HS 번호
29269090
risk_code
20/21/22-36/38
hazard_code
Xn
safety_code
36/37-36/37/39-26
포장분류
III
위험 등급
6.1
F 고인화성물질
3-10
Hazard Classifications
Acute Tox. 3 Oral
스토리지 클래스
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
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