시안초산메틸

Methyl cyanoacetate

HCID 7747CAS 105-34-0
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기본 정보

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 물성

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

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
끓는 점
204 · 204-207 °C(lit.)
밀도
1.123 g/mL · 1.123 g/mL at 25 °C(lit.)
증기 밀도
3.41 · 3.41 (vs air)
증기압
0.2 mm · 0.2 mm Hg ( 20 °C)
굴절률
20 · n20/D 1.417(lit.)

화학적 성질

clear colorless to very slighlty yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

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 · 3건

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 · 2건

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

하류 제품

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南京一化生物科技有限公司13429882898; 13429882898
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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