Diethyl phenylmalonate (HCID 66514)

이름 및 식별자

우선 이름: Diethyl phenylmalonate
IUPAC: diethyl 2-phenylpropanedioate
영어명: Diethyl phenylmalonate
분자식: C13H16O4
분자량: 236.26

이름 및 동의어

Diethyl phenylmalonate83-13-6Propanedioic acid, phenyl-, diethyl esterPhenylmalonic acid diethyl esterMalonic acid, phenyl-, diethyl esterEINECS 201-456-5NSC 53560AI3-07022DTXSID7058886RefChem:133436DTXCID2048325Malonic acid, phenyl, diethyl ester

이름 더 보기

DEPMETHYL PHENYLMALONATERARECHEM AL BI 1370PHENYL MALONIC ESTERDiethylphenylmalonatDIETHYL PHENYMALONATEPhenyldiethylmalonateDiethylephenylmalonate

Propanedioic acid, phenyl, diethyl esterMalonic acid, phenyl, diethyl ester (8CI)Propanedioic acid, 2phenyl, 1,3diethyl ester201-456-5FGYDHYCFHBSNPE-UHFFFAOYSA-NInChI=1/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2HMalonic acid, phenyl-, diethyl ester (8CI)Diethyl 2-phenylmalonate

데이터베이스 식별자

CAS: 83-13-6
PubChem CID: 66514
DTXSID: DTXSID7058886
UNII: XVQ6PE5CLT
EC Number: 201-456-5
Nikkaji: J136.571A

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 17
형식 전하: 0
복잡도: 238

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesDiamagnetic susceptibility

Physical DescriptionLow melting solid or liquid; mp = 15-17 deg C; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 16 °C · 16 °C (lit.)
끓는 점: 170 · 170-172 °C/14 mmHg (lit.)
밀도: 1.095 g/mL · 1.095 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.491(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 녹은 후에 액체
산도 계수 (pKa): 11.84 · 11.84±0.46(Predicted)
색상: 무색~황색으로 투명함
수용성: 섞일 수 없음
BRN: 614465 · 614465
InChI: 1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKey: FGYDHYCFHBSNPE-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C(=O)OCC)c1ccccc1
LogP: 2.71 at · 2.71 at 20℃
NIST: Propanedioic acid, phenyl-, diethyl ester(83-13-6)
EPA: Propanedioic acid, phenyl-, diethyl ester (83-13-6)

화학적 성질

clear colourless to yellowish liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.

Warning

H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Propanedioic acid, phenyl-, diethyl ester

Status: Active Update: 25-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18962

Propanedioic acid, phenyl-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (25%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29173980
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationPropanedioic acid, 2-phenyl-, 1,3-diethyl ester: INACTIVE

응용 분야

용도Diethyl phenylmalonate was used in the synthesis of felbamate-d4 (2-phenyl-1,3-propanediol-l,l,3,3-d4 dicarbamate) using lithium aluminum deuteride.

일반 설명Diethyl phenylmalonate was partially hydrolysed to the corresponding chiral monoester by various immobilized preparations of lipase from Thermomyces lanuginosa.

상·하류 제품 정보

상류 원료

하류 제품

Diethyl 2-ethyl-2-phenylmalonate Felbamate 페노바르비탈 2-Phenyl-1,3-propanediol 2-이소프로필-2-페닐아세트산 펜에틸알코올

공급사50 곳

常州帝通化工有限公司+86-0519-88298848 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

연결된 노트

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Diethyl phenylmalonate

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