디에틸5-(히드록시메틸)이소프탈레이트

Diethyl 5-(hydroxymethyl)isophthalate

HCID 610139

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 181425-91-2
표준 SMILES: CCOC(=O)c1cc(CO)cc(C(=O)OCC)c1
InChIKey: AMRPMZYDTZVKTP-UHFFFAOYSA-N
분자식: C13H16O5
평균 분자량: 252.26 g/mol
단동위원소 질량: 252.09977361

이름 및 식별자

우선 이름: Diethyl 5-(hydroxymethyl)isophthalate
IUPAC: diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
현지명: 디에틸5-(히드록시메틸)이소프탈레이트
영어명: Diethyl 5-(hydroxymethyl)isophthalate
분자식: C13H16O5
분자량: 252.26

이름 및 동의어

Diethyl 5-(hydroxymethyl)isophthalate181425-91-2DTXSID70346169RefChem:337924DTXCID10297242626-677-8diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate1,3-diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate1,3-Benzenedicarboxylic acid, 5-(hydroxymethyl)-, 1,3-diethyl esterMFCD002394241,3-Benzenedicarboxylic acid, 5-(hydroxymethyl)-, diethyl esterMaybridge3_000660

이름 더 보기

디에틸5-(히드록시메틸)이소프탈레이트Diethyl 5-(hydroxyMethyl)isophthalate 98%

MLS000851177SCHEMBL341606CHEMBL467882HMS1432N22HMS2798E13CCG-46299AKOS015894355diethyl-5-(hydroxymethyl)-isophthalate

데이터베이스 식별자

CAS: 181425-91-2
PubChem CID: 610139
DTXSID: DTXSID70346169
ChEMBL: CHEMBL467882
EC Number: 626-677-8
Nikkaji: J788.512A

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 72.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 7
무거운 원자 수: 18
형식 전하: 0
복잡도: 263

물리화학적 성질

녹는점: 82 · 82-85 °C(lit.)
끓는 점: 398.6 · 398.6±37.0 °C(Predicted)
밀도: 1.189 · 1.189±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature
산도 계수 (pKa): 14.25 · 14.25±0.10(Predicted)
물리적 상태: solid
InChI: 1S/C13H16O5/c1-3-17-12(15)10-5-9(8-14)6-11(7-10)13(16)18-4-2/h5-7,14H,3-4,8H2,1-2H3
InChIKey: AMRPMZYDTZVKTP-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cc(CO)cc(c1)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)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.