CAS 93139-85-6 Diethyl 4-bromophenylmalonate (HCID 10519382)

기본 정보

CAS: 93139-85-6
표준 SMILES: CCOC(=O)C(C(=O)OCC)c1ccc(Br)cc1
InChIKey: NEEVEYWBDFTMKS-UHFFFAOYSA-N
분자식: C13H15BrO4
평균 분자량: 315.16 g/mol
단동위원소 질량: 314.01537106

이름 및 식별자

우선 이름: Diethyl 4-bromophenylmalonate
IUPAC: diethyl 2-(4-bromophenyl)propanedioate
현지명: 2-(4-브로모페닐)-프로판디오익산,1,3-디에틸에스테르
영어명: 2-(4-BROMOPHENYL)-PROPANEDIOIC ACID, 1,3-DIETHYL ESTER
분자식: C13H15BrO4
분자량: 315.16

이름 및 동의어

93139-85-6DIETHYL 4-BROMOPHENYLMALONATEDTXSID40441216RefChem:587167DTXCID00392038diethyl 2-(4-bromophenyl)malonateDiethyl 2-(4-bromophenyl)propanedioateMFCD06205062C13H15BrO4Diethyl (4-bromophenyl)malonate2-(4-BROMOPHENYL)-PROPANEDIOIC ACID, 1,3-DIETHYL ESTERSCHEMBL536847

이름 더 보기

2-(4-브로모페닐)-프로판디오익산,1,3-디에틸에스테르2-(4-bromophenyl)propyldiacidiethyl ester2-(4-Bromophenyl)-malonic acid diethylesterPropanedioic acid, 2-(4-bromophenyl)-, 1,3-diethyl ester

Propanedioic acid, (4-bromophenyl)-, diethyl esterdiethyl (4-bromphenyl)malonateDiethyl 4-bromophenylmalonic acidNEEVEYWBDFTMKS-UHFFFAOYSA-NALBB-034151diethyl (4-bromophenyl)propanedioateDiethyl 4-bromophenylmalonate, 95+%AKOS005259927

데이터베이스 식별자

CAS: 93139-85-6
PubChem CID: 10519382
DTXSID: DTXSID40441216
EC Number: 110-213-1

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 18
형식 전하: 0
복잡도: 267

물리화학적 성질

끓는 점: 190 · 190-192 °C(Press: 16 Torr)
밀도: 1.378 · 1.378±0.06 g/cm3(Predicted)
산도 계수 (pKa): 11.07 · 11.07±0.46(Predicted)
물리적 상태: solid
InChI: 1S/C13H15BrO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKey: NEEVEYWBDFTMKS-UHFFFAOYSA-N
SMILES: Brc1ccc(cc1)C(C(=O)OCC)C(=O)OCC

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.