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Squaric acid

HCID 17913
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
2892-51-5
표준 SMILES
O=c1c(O)c(O)c1=O
InChIKey
PWEBUXCTKOWPCW-UHFFFAOYSA-N
분자식
C4H2O4
평균 분자량
114.06 g/mol
단동위원소 질량
113.99530854

개요

Squaric acid is a carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4. It has a role as a metabolite. It is a carbon oxoacid and an alicyclic ketone. It is a conjugate acid of a hydrogensquarate.

이름 및 식별자

우선 이름
Squaric acid
IUPAC
3,4-dihydroxycyclobut-3-ene-1,2-dione
영어명
Squaric acid
분자식
C4H2O4
분자량
114.06

이름 및 동의어

Squaric acid2892-51-5Quadratic acid3,4-dihydroxycyclobut-3-ene-1,2-dioneQuadratsaeure1,2-Diketo-3,4-dihydroxycyclobuteneDihydroxycyclobutenedioneDTXSID9049409SVR9D0VODWNSC-125692DTXCID8029369CHEBI:52141
이름 더 보기
Squaric2-dioneNSC 624671squaricaciSQUARC ACIDobutene-1,2-dione
RefChem:185166220-761-43,4-Dihydroxy-3-cyclobutene-1,2-dione3-Cyclobutene-1,2-dione, 3,4-dihydroxy-dihydroxycyclobut-3-ene-1,2-dioneCyclobutenedione, dihydroxy-1,2-Dihydroxycyclobutene-3,4-dioneMFCD00001334

데이터베이스 식별자

CAS
2892-51-5、31150-56-8
PubChem CID
17913
DTXSID
DTXSID9049409
ChEBI
CHEBI:52141
UNII
SVR9D0VODW
EC Number
220-761-4、693-144-4
Nikkaji
J13.719G

물성

구조 계산 물성

XLogP
-0.7
극성 표면적
74.6 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
0
무거운 원자 수
8
형식 전하
0
복잡도
178

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aliphatic Ketones, Other
SpringerMaterials PropertiesBoiling point
Physical DescriptionSolid; [Merck Index] Gray crystalline solid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점
300 °C · >300 °C(lit.)
끓는 점
250.96 °C · 250.96°C
밀도
1.82 g/cm3 · 1.82 g/cm3
굴절률
1.58 · 1.5800 (estimate)
인화점
190 °C · 190 °C
저장 조건
Inert atmosphere,Room Temperature
용해도
20 g/L · 20g/L
물리적 상태
결정성 분말
산도 계수 (pKa)
1.5 · 1.5(at 25℃)
색상
흰색에서 베이지색
수소이온지수(pH)
1 · 1 (1g/l, H2O, 20℃)
수용성
20 g/L · 20g/L(30℃)
Merck
14 · 14,8769
BRN
774275 · 774275
InChI
1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H
InChIKey
PWEBUXCTKOWPCW-UHFFFAOYSA-N
SMILES
OC1=C(O)C(=O)C1=O
NIST
3 · 3-Cyclobutene-1,2-dione, 3,4-dihydroxy-(2892-51-5)
EPA
3 · 3-Cyclobutene-1,2-dione, 3,4-dihydroxy- (2892-51-5)
화학적 성질 · 1건

Squaric acid (3,4-dihydroxycyclobut-3-ene-1,2-dione), also known as quadratic acid, has the fascinating structure, and is a vinylogous carboxylic acid. The parent compound is a white,crystalline powder which melts at~300℃. It is highly acidic (pKa 1.5 for the first proton and 3.4 for the second) due to resonance stabilization of the anion and exhibits IR resonances indicative of strong hydrogen bonding [2326cm-1 (OH),1818 cm-1 (C=O), and 1639cm-1 (C=C)].The UV absorption spectrum suggests that the acid is essentially completely ionized. Squaric acid is freely soluble in water but has poor solubility in many organic solvents.Solutions give an intense purple color with iron(III) chloride, and are also known to decolorize bromine water, cerium(IV) nitrate, and permanganate solutions.As the carbonyl groups are similar to those of carboxylic acids rather than those of ketones, squaric acid does not react in the phenylhydrazine test.The squarate dianion is thought to be completely symmetrical (unlike squaric acid itself), with all C-C and C-O bond lengths being, respectively, identical, as the negative charges are equally distributed between allthe oxygen atoms.The IR spectrum of dipotassium squarate (dipotassium 3,4-dioxocy-clobut-1-ene-1,2-diolate) differs greatly from that of squaric acid, with the loss of the car-bonyl (C=O) and alkene(C=C) absorptions seen in the protonated form, and supportsthe proposed symmetrical structure.

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

Warning

H315 (72.1%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 61 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

유해성 정보

Regulatory Information1,2-Dihydroxy-3,4-cyclobutenedione: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; May cause skin sensitization; [Sigma-Aldrich MSDS] Search for (2892-51-5[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no reports of skin sensitization; [PubMed]
Hazard Classes and Categories · 2건

Skin Irrit. 2 (72.1%)

Skin Irrit. 2 (100%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
GU1800000
ridadr
3261
HS 번호
29144090
risk_code
36/37/38-43
hazard_code
Xi
safety_code
26-36-37/39
포장분류
II
위험 등급
8
위험 참고 사항
Irritant
Hazard Classifications
Eye Dam. 1Skin Corr. 1B
스토리지 클래스
8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

UsesUsed to make pharmaceutical intermediates, squarylium dyes, and photoconducting squaraines; The dibutylester is used as a contact sensitizer in the treatment of alopecia and warts; [Merck Index]
General Manufacturing Information3-Cyclobutene-1,2-dione, 3,4-dihydroxy-: ACTIVE
응용 분야 · 2건

용도Squaric acid used as intermediate for squaraine dyes and heterocycles. Squaric acid is an immunotherapy used to treat common warts. This treatment is non-toxic, and easy to use. The treatment activated your immune system to combat the warts and therefore it may cause an allergic reaction , similar to poison oak. This reaction can be managed with a topical cortisone cream. Blistering and lightening of the skin may occur, but rarely.Squaric acid derivatives – synthetic targets for ring expansion reactions

일반 설명3,4-dihydroxy-3-cyclobutene-1,2 dione, commonly known as squaric acid, is widely used in bioorganic and medicinal chemistry. It is an inhibitor of glyoxylase, semiqauric acid, pyruvate dehrogenase, and transketolase. It is used as a replacement for phosphate in a peptide-based ligand for an SH2 domain. Its derivatives are high-affinity ligands for excitatory amino acid receptors. These derivatives are also used as dyes for fluorescence detection of small biological molecules.

상·하류 제품 정보

상류 원료

3-Cyclobutene-1,2-dione, 3-hydroxy-4-(4-morpholinyl)-트리에틸아민3,3,4,4-테트라플루오로-1,2-디메톡시시클로부텐

하류 제품

1,3-비스(p-메톡시페닐)우레아3,4-디클로로사이클로버트-3-엔-1,2-디온3,4-Dimethoxy-3-cyclobutene-1,2-dione3,4-dipropoxycyclobut-3-ene-1,2-dioneDiethyl squarate

추가 설명

정의ChEBI: A carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4.

관련 반응

27건
반응 기록 만들기
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HRID 718477 반응식
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