CAS 5222-73-1 3-Cyclobutene-1,2-dione, 3,4-dimethoxy- (HCID 123227)

이름 및 식별자

우선 이름: 3-Cyclobutene-1,2-dione, 3,4-dimethoxy-
IUPAC: 3,4-dimethoxycyclobut-3-ene-1,2-dione
영어명: 3,4-Dimethoxy-3-cyclobutene-1,2-dione
분자식: C6H6O4
분자량: 142.11

이름 및 동의어

3,4-Dimethoxy-3-cyclobutene-1,2-dione5222-73-1Dimethyl squarate3-Cyclobutene-1,2-dione, 3,4-dimethoxy-DTXSID40200269RefChem:500663DTXCID90122760627-380-63,4-dimethoxycyclobut-3-ene-1,2-dionedimethoxycyclobut-3-ene-1,2-dioneMFCD001013163,4-Dimethoxy-cyclobut-3-ene-1,2-dione

이름 더 보기

SQUARIC ACID DIMETHYL ESTER3,4-Dimethoxy-3-cyclSquaric acid dimethyl e3,4-DIMETHOXYCYCLOBUTANE-1,2-DIONE1,2-Dimethoxy-1-cyclobutene-3,4-dione

1,2-dimethoxycyclobutene-3,4-dioneDimethoxycyclobutenedione3-Cyclobutene-1,2-dione,3,4-dimethoxy-SCHEMBL239276CHEMBL5399800SZBNZTGCAMLMJY-UHFFFAOYSA-STR09811BBL011281

데이터베이스 식별자

CAS: 5222-73-1
PubChem CID: 123227
DTXSID: DTXSID40200269
ChEMBL: CHEMBL5399800
EC Number: 627-380-6
Nikkaji: J256.527G

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 202

물리화학적 성질

녹는점: 55 · 55-57 °C (lit.)
끓는 점: 219.65 °C · 219.65°C (rough estimate)
밀도: 1.3863 · 1.3863 (rough estimate)
굴절률: 1.58 · 1.5800 (estimate)
저장 조건: 2 · 2-8°C
용해도: DMSO, 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 미색부터 옅은 갈색까지
수용성: 물에 매우 잘 녹습니다.
InChI: 1S/C6H6O4/c1-9-5-3(7)4(8)6(5)10-2/h1-2H3
InChIKey: SZBNZTGCAMLMJY-UHFFFAOYSA-N
SMILES: COC1=C(OC)C(=O)C1=O
NIST: 3 · 3,4-Dimethoxy-3-cyclobutene-1,2-dione(5222-73-1)

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H315 (17%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (97.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (17%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (97.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (12.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (17%)；Skin Sens. 1 (97.9%)；Eye Irrit. 2 (17%)；Resp. Sens. 1 (97.9%)；STOT SE 3 (12.8%)

안전 데이터

wgk: 3
HS 번호: 29145090
risk_code: 42/43
safety_code: 22-24/25-26-36/37/39
Hazard Classifications: Resp. Sens. 1Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3,4-Dimethoxy-3-cyclobutene-1,2-dione (Dimethyl squarate) finds it uses in the synthesis of chiral squaramides, highly enantioselective catalyst for the Friedel-Crafts reactions of indoles, 3-(hydroxyamino)-4-methoxy-3-cyclobutene-1,2-dione, squarate derivatives of the O-SP-core antigens, methyl squarate derivative of the Ogawa O-SP-core antigen, o-quinodimethanes, benzocyclobutenes, quinones. It is employed as a starting material in the preparation of o-quinodimethanes, benzocyclobutenes, and quinones.

일반 설명3,4-Dimethoxy-3-cyclobutene-1,2-dione (Dimethyl squarate) is a cyclobutene derivative. It reacts with hydroxylamine derivatives to afford 3-hydroxyamino-4-methoxy-3-cyclobutene-1,2-diones.