시안초산메틸
Methyl cyanoacetate
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기본 정보
- CAS
105-34-0- 표준 SMILES
COC(=O)CC#N- InChIKey
ANGDWNBGPBMQHW-UHFFFAOYSA-N- 분자식
- C4H5NO2
- 평균 분자량
- 99.09 g/mol
- 단동위원소 질량
- 99.0320284
개요
Methyl cyanoacetate is an alkyl cyanoacetate ester.
이름 및 식별자
- 우선 이름
- Methyl cyanoacetate
- IUPAC
- methyl 2-cyanoacetate
- 현지명
- 시안초산메틸
- 영어명
- Methyl cyanoacetate
- 분자식
- C4H5NO2
- 분자량
- 99.09
이름 및 동의어
METHYL CYANOACETATEMethyl 2-cyanoacetate105-34-0Cyanoacetic acid methyl esterMethyl cyanoethanoateAcetic acid, cyano-, methyl esterUSAF KF-22Malonic methyl ester nitrileMethylester kyseliny kyanoctoveDTXSID80336493-Methoxy-3-oxopropanenitrileAcetic acid, 2-cyano-, methyl ester
이름 더 보기
메틸사이아노아세테이트메틸시아노아세트산시안초산메틸메틸시아노아세트산메틸 사이아노아세테이트2-cyanopropanoateMCYAusafkf-2225KG,100KG,1TMethylcyanacetatMethyl Cyanoacetat
NSC 3113EINECS 203-288-8UNII-A28RI36V30Methylester kyseliny kyanoctove [Czech]BRN 07739452-cyanoacetic acid, methyl esterAI3-05599A28RI36V30
데이터베이스 식별자
- CAS
105-34-0- PubChem CID
- 7747
- DTXSID
DTXSID8033649- ChEMBL
CHEMBL1532013- ChEBI
CHEBI:51928- UNII
- A28RI36V30
- EC Number
- 203-288-8
- Nikkaji
- J4.029K
물성
구조 계산 물성보충 중
- XLogP
- -0.5
- 극성 표면적
- 50.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 110
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesMoessbauer quadrupole effect
Vapor Pressure0.13 [mmHg]
Physical DescriptionColorless liquid with a mild odor; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 13 °C · −13 °C (lit.)
- 끓는 점
- 205 °C · 205 °C
- 밀도
- 1.13 · 1.13
- 증기 밀도
- 3.41 · 3.41 (vs air)
- 증기압
- 0.2 mm · 0.2 mm Hg ( 20 °C)
- 굴절률
- 1.42 · 1.42
- 인화점
- 105 °C · 105 °C
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 54 g/L · 54g/L
- 산도 계수 (pKa)
- 2.75 · 2.75±0.10(Predicted)
- 물리적 상태
- clear liquid
- 색상
- Colorless to Almost colorless
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 19% (52 of 273) of reports.
Warning
H319 (81%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 273 reports by companies from 8 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Acetic acid, cyano-, methyl ester
Status: Active Update: 05-11-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/5657
Acetic acid, cyano-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA strong eye irritant; [Alfa Aesar MSDS] See Ethyl cyanoacetate.
Hazard Classes and CategoriesEye Irrit. 2 (81%)
독성 정보
Adverse EffectsOther Poison - Chemical Asphyxiant
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- AG4375000
- 독성
- guinea pig,LDLo,skin,400mg/kg (400mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 920, 1986.
- HS 번호
- 29269095
- hazard_code
- Xi
화학 및 산업
용도 및 제조
UsesUsed to make large scale and fine chemicals, pharmaceuticals, plastic products, and computer-electronic-optical equipment; [ExPub: ECHA REACH Registrations]
General Manufacturing InformationAcetic acid, 2-cyano-, methyl ester: ACTIVE
응용 분야
용도Methyl cyanoacetate is an intermediate in the preparation of α-cyanoacrylate, malononitrile, 1,1-cyclohexanediacetic acid dye. It is used as UV absorber or stabiliser, intermediate for pharmaceuticals. It may be used in the synthesis of various 1,2,5-tricarbonyl compounds.
일반 설명Methyl cyanoacetate is the intermediate product in pharmaceutical organic synthesis as well as in the synthesis of some biologically active compounds used in agriculture. It undergoes calcite or fluorite catalyzed Knvenagel condensation with aromatic aldehydes, giving the corresponding arylidenemalononitriles and (E)-α-cyanocinnamic esters.
상·하류 제품 정보
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하류 제품
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