Diethyl phenylmalonate

Diethyl 2-phenylmalonate · DEPM · ETHYL PHENYLMALONATE · Malonic acid, phenyl-, diethyl ester · RARECHEM AL BI 1370 · PHENYL MALONIC ESTER · Diethylphenylmalonat · DIETHYL PHENYMALONATE

https://huagongshe.com/ko/chemical/66514

식별자 및 물리적 특성

CAS No.	83-13-6
분자식	C13H16O4
평균 분자량	236.26 g/mol
단동위원소 질량	236.10485899 g/mol
SMILES	CCOC(=O)C(C(=O)OCC)c1ccccc1
InChIKey	FGYDHYCFHBSNPE-UHFFFAOYSA-N
PubChem CID	66514
EC No.	201-456-5
DTXSID	DTXSID7058886

화학 및 물리적 성질

XLogP	2.6
극성 표면적	52.6
수소 결합 공여자 수	0
수소 결합 수용자 수	4
회전 가능 결합 수	7
무거운 원자 수	17
형식 전하	0
복잡도	238
물질 분류	Other Classes -> Esters, Other
SpringerMaterials Properties	Diamagnetic susceptibility
Physical Description	Low melting solid or liquidmp = 15-17 deg C[Alfa Aesar MSDS]
녹는점	16 °C (lit.)
끓는 점	170-172 °C/14 mmHg (lit.)
밀도	1.095 g/mL at 25 °C (lit.)
굴절률	n20/D 1.491(lit.)
인화점	>230 °F
저장 조건	Sealed in dry,Room Temperature
물리적 상태	녹은 후에 액체
pKa(산도 계수)	11.84±0.46(Predicted)
색상	무색~황색으로 투명함
용해도	섞일 수 없음
BRN	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(분배 계수)	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	This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.WarningH315 (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.
규제 정보	Chemical: Propanedioic acid, phenyl-, diethyl esterStatus: Active Update: 25-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18962Propanedioic acid, phenyl-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	May cause irritation[Alfa Aesar MSDS]
Hazard Classes and Categories	Skin Irrit. 2 (25%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
관세 코드	29173980
안전 문구(S)	23-24/25
저장 분류	10 - Combustible liquids

용도

Diethyl 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 설명

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