기본 정보
- 표준 SMILES
C=CCC#N- InChIKey
SJNALLRHIVGIBI-UHFFFAOYSA-N- 분자식
- C4H5N
- 평균 분자량
- 67.09 g/mol
- 단동위원소 질량
- 67.04219916
개요
Allyl cyanide is an aliphatic nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an allyl group. It has a role as an antifeedant, a neurotoxin and a plant metabolite. It is an olefinic compound and an aliphatic nitrile.
이름 및 식별자
- 우선 이름
- 3-Butenenitrile
- IUPAC
- but-3-enenitrile
- 현지명
- 알릴시아니드
- 영어명
- 3-Butenenitrile
- 분자식
- C4H5N
- 분자량
- 67.09
이름 및 동의어
Allyl cyanide3-BUTENENITRILEbut-3-enenitrile109-75-13-ButenonitrileVinylacetonitrileAllylnitrile3-Cyano-1-propene1-Butene-4-nitrileAllylkyanidbeta-ButenonitrileDTXSID6021905
이름 더 보기
알릴사이아나이드알릴시아니드벗-3-에네니트릴알릴 사이아나이드tl350TL 350AllylcyanidCH2=CHCH2CNALLYLCYANID S
527U1WJJ18NSC-2583CHEBI:183063RefChem:554855DTXCID901905203-701-13-Butenylnitrile3-Cyanopropene
데이터베이스 식별자
- CAS
109-75-1- PubChem CID
- 8009
- DTXSID
DTXSID6021905- ChEBI
CHEBI:183063- UNII
- 527U1WJJ18
- EC Number
- 203-701-1
- Nikkaji
- J2.438D
물성
구조 계산 물성
- XLogP
- 0.4
- 극성 표면적
- 23.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 5
- 형식 전하
- 0
- 복잡도
- 65
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesCoriolis coupling
LogP0.40
Melting Point-87 °C
Vapor Pressure18.5 [mmHg]
Physical Description
Liquid with an odor like onions; [Merck Index]
Liquid
물리화학적 성질
- 녹는점
- -87 °C · -87°C
- 끓는 점
- 116 · 116-121 °C(lit.)
- 밀도
- 0.834 g/mL · 0.834 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.406
- 인화점
- 75 °F · 75 °F
- 저장 조건
- 2 °C · Store at +2°C to +8°C.
- 용해도
- soluble in Chloroform, Ethyl Acetate
- 물리적 상태
- 액체
- Specific Gravity
- 0.834 · 0.834
- 색상
- 무색~엷은 갈색
- 냄새
- 양파 냄새
- 수용성
- 물과 섞이지 않습니다.
- Merck
- 14 · 14,290
- BRN
- 605352 · 605352
- Henry's Law Constant
- 2 · 2.0×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- InChI
- 1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
- InChIKey
- SJNALLRHIVGIBI-UHFFFAOYSA-N
- SMILES
- C=CCC#N
- NIST
- 3 · 3-Butenenitrile(109-75-1)
- EPA
- 3 · 3-Butenenitrile (109-75-1)
화학적 성질
clear colourless to yellow liquid. It has the smell of green onion and is extremely poisonous. Soluble in alcohol and ether, very slightly soluble in water.
안전 및 규제
GHS 분류
GHS Classification
Danger
H226 (49.5%): Flammable liquid and vapor [Warning Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 109 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 3-Butenenitrile
Status: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25392
Allyl cyanide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Can be absorbed through skin; Effects in high-dose animal studies include convulsions; [MSDSonline]
Hazard Classes and CategoriesFlam. Liq. 3 (49.5%)
독성 정보
Adverse EffectsOther Poison - Chemical Asphyxiant
Toxicity DataLCLo (rat) = 500 ppm/4hr
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- EM8050000
- ridadr
- UN 1992 3/PG 3
- 독성
- LD50 orally in rats: 0.115 g/kg (Smyth)
- HS 번호
- 2926 90 70
- risk_code
- 10-21-23/25-36/38
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- 포장분류
- III
- 위험 등급
- 3
- F 고인화성물질
- 10
- 자연 발화 온도
- 851 °F
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Flam. Liq. 3Skin Irrit. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
General Manufacturing Information3-Butenenitrile: ACTIVE
응용 분야
용도Allyl cyanide is used as an anti-microbial. It is also used as pharmaceutical intermediates.
제조 방법
3-Butenenitrile is synthesized by the reaction of allyl bromide and cuprous cyanide.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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추가 설명
정의ChEBI: 3-Butenenitrile is an aliphatic nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an allyl group. It has a role as a neurotoxin, a plant metabolite and an antifeedant. It is an aliphatic nitrile and an olefinic compound.
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