디에틸[(알파,알파,알파-트리플루오로-m-톨루이디노)메틸렌]말로네이트

Diethyl ((alpha,alpha,alpha-trifluoro-m-toluidino)methylene)malonate

HCID 96560CAS 370-35-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C(=CNc1cccc(C(F)(F)F)c1)C(=O)OCC
InChIKey: RFRRNORICIZXCP-UHFFFAOYSA-N
분자식: C15H16F3NO4
평균 분자량: 331.29 g/mol
단동위원소 질량: 331.10314265

이름 및 식별자

우선 이름: Diethyl ((alpha,alpha,alpha-trifluoro-m-toluidino)methylene)malonate
IUPAC: diethyl 2-[[3-(trifluoromethyl)anilino]methylidene]propanedioate
현지명: 디에틸[(알파,알파,알파-트리플루오로-m-톨루이디노)메틸렌]말로네이트
영어명: diethyl [(alpha,alpha,alpha-trifluoro-m-toluidino)methylene]malonate
분자식: C15H16F3NO4
분자량: 331.29

이름 및 동의어

370-35-4Diethyl ((alpha,alpha,alpha-trifluoro-m-toluidino)methylene)malonateEINECS 206-726-6DTXSID00190490NSC 79889Diethyl [(alpha,alpha,alpha-trifluoro-m-toluidino)methylene]malonateRefChem:586981DTXCID10112981206-726-6diethyl 2-[[3-(trifluoromethyl)anilino]methylidene]propanedioate1,3-Diethyl 2-[[[3-(trifluoromethyl)phenyl]amino]methylene]propanedioatediethyl 2-{[3-(trifluoromethyl)anilino]methylene)malonate

이름 더 보기

디에틸[(알파,알파,알파-트리플루오로-m-톨루이디노)메틸렌]말로네이트2-[[3-(trifluoromethyl)anilino]methylene]malonic acid diethyl ester[3-(Trifluoromethyl)phenylaminomethylene]malonic acid diethyl esterdiethyl 2-[[[3-(trifluoromethyl)phenyl]amino]methylidene]propanedioatePropanedioic acid, 2-[[[3-(trifluoromethyl)phenyl]amino]methylene]-, 1,3-diethyl ester

diethyl 2-{[3-(trifluoromethyl)anilino]methylene}malonateNSC79889SCHEMBL4742564NSC-79889AKOS024332376NS00030145Diethyl {[3-(trifluoromethyl)anilino]methylidene}propanedioateDiethyl 2-(((3-(trifluoromethyl)phenyl)amino)methylene)malonate

데이터베이스 식별자

CAS: 370-35-4
PubChem CID: 96560
DTXSID: DTXSID00190490
EC Number: 206-726-6
Nikkaji: J213.560D

물성

구조 계산 물성

XLogP: 4.1
극성 표면적: 64.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 8
무거운 원자 수: 23
형식 전하: 0
복잡도: 428

물리화학적 성질

녹는점: 45 · 45-46 °C
끓는 점: 340.4 · 340.4±42.0 °C(Predicted)
밀도: 1.282 · 1.282±0.06 g/cm3(Predicted)
산도 계수 (pKa): -1.73 · -1.73±0.70(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.