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

基本情報

CAS: 5222-73-1
標準SMILES: COc1c(OC)c(=O)c1=O
InChIKey: SZBNZTGCAMLMJY-UHFFFAOYSA-N
分子式: C6H6O4
平均分子量: 142.11 g/mol
単同位体質量: 142.02660867

名称と識別子

優先名称: 3-Cyclobutene-1,2-dione, 3,4-dimethoxy-
IUPAC: 3,4-dimethoxycyclobut-3-ene-1,2-dione
現地名: 3,4-ジメトキシ-3-シクロブテン-1,2-ジオン
英語名: 3,4-Dimethoxy-3-cyclobutene-1,2-dione
分子式: C6H6O4
分子量: 142.11

名称と別名

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

名称をさらに表示

3,4-ジメトキシ-3-シクロブテン-1,2-ジオン1,2-ジメトキシシクロブテン-3,4-ジオンジメチルスクアラート1,2-ジメトキシ-1-シクロブテン-3,4-ジオン3,4-ジメトキシシクロブタ-3-エン-1,2-ジオンスクアリン酸ジメチル3,4-ジメトキシシクロブト-3-エン-1,2-ジオンジメトキシシクロブタ-3-エン-1,2-ジオン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

データベース識別子

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

物性

構造計算による物性

XLogP: -0.1
極性表面積: 52.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 202

物理化学的性質

融点: 55 · 55-57 °C (lit.)
沸点: 219.65 °C · 219.65°C (rough estimate)
比重(密度): 1.3863 · 1.3863 (rough estimate)
屈折率: 1.58 · 1.5800 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO、メタノール（微量）
外見: 個体
色: オフホワイトからペールブラウン
水溶解度: 水に非常に溶けやすい。
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
CAS データベース: 5222 · 5222-73-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,4-Dimethoxy-3-cyclobutene-1,2-dione(5222-73-1)

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

安全データ

wgk: 3
hs_code: 29145090
risk_code: 42/43
safety_code: 22-24/25-26-36/37/39
Hazard Classifications: Resp. Sens. 1Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用3,4-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.

一般的な説明3,4-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.