Diethyl squarate (HCID 123228)

개요

structure

이름 및 식별자

우선 이름: Diethyl squarate
IUPAC: 3,4-diethoxycyclobut-3-ene-1,2-dione
영어명: Diethyl squarate
분자식: C8H10O4
분자량: 170.16

이름 및 동의어

5231-87-8Diethyl squarateSquaric acid diethyl esterDiethoxycyclobutenedioneDTXSID30200334RefChem:920159DTXCID301228253,4-Diethoxy-3-cyclobutene-1,2-dione3,4-diethoxycyclobut-3-ene-1,2-dione3-Cyclobutene-1,2-dione, 3,4-diethoxy-diethoxycyclobut-3-ene-1,2-dione1,2-diethoxycyclobutenedione

이름 더 보기

3,4-DiethoxycycLDIETHYL SUQUARATEDiethylSquarate98%Diethyl quadratateTIMTEC-BB SBB008498obut-3-ene-1,2-dione

MFCD000013333,4-Diethoxy-cyclobut-3-ene-1,2-dioneSCHEMBL94221DFSFLZCLKYZYRD-UHFFFAOYSA-1,2-diethoxycyclobutene-3,4-dioneSBB00849834-Diethoxy-3-cyclobutene-12-dione3,4-diethoxy-3-cyclobuten-1,2-dion

데이터베이스 식별자

CAS: 5231-87-8
PubChem CID: 123228
DTXSID: DTXSID30200334
EC Number: 629-595-0
Nikkaji: J80.980B

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 226

물리화학적 성질

녹는점: 13 · 13-18 °C
끓는 점: 95 °C0.1 · 95 °C0.1 mm Hg(lit.)
밀도: 1.15 g/mL · 1.15 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.509(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 투명한 노란색에서 연한 갈색을 띤다.
수용성: 불용성
BRN: 640626 · 640626
InChI: 1S/C8H10O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h3-4H2,1-2H3
InChIKey: DFSFLZCLKYZYRD-UHFFFAOYSA-N
SMILES: CCOC1=C(OCC)C(=O)C1=O
NIST: 3 · 3,4-Diethoxy-3-cyclobutene-1,2-dione(5231-87-8)

화학적 성질

clear yellow to light brownish liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (18.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (18.6%)

안전 데이터

wgk: 3
rtecs: GU1772466
HS 번호: 29145090
risk_code: 36/37/38-42/43
hazard_code: Xn,Xi
safety_code: 7-26-37/39-24-23
F 고인화성물질: 10
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Diethyl squarate is an intermediate for pharma products, for photochemicals used in the dry-view process, in synthesis of photosensitive squaraine dyes (eg. laser dyes used in CD-Rom) and as intermediate for functional polymers.

일반 설명The reaction of 3,4-diethoxy-3-cyclobutene-1,2-dione (squaric acid diethyl ester) with glycosylamines (formed by reducing oligosaccharides) was studied. The derivatives formed were linked to amino-functionalized lipids, solids or proteins.