cyclobutane-1,1-dicarboxylic acid

• ChemBase编号: 7827
• 分子式: C6H8O4
• 平均质量: 144.12532
• 单一同位素质量: 144.04225874
• SMILES: C1CCC1(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1(CCC1)C(=O)O
• InChI: InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
• InChIKey: CCQPAEQGAVNNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclobutane-1,1-dicarboxylic acid
• IUPAC传统名: H2cbdca
• 别名: 环丁烷-1,1-二羧酸; 1,1-环丁烷二羧酸; Cyclobutane-1,1-dicarboxylic acid; CYCLOBUTANE-1,1-DICARBOXYLIC ACID; 1,1-Cyclobutanedicarboxylic acid; 1,1-Cyclobutanedicarboxylic acid 99%; 1,1-Cyclobutanedicarboxylic acid

登记号

• CAS号: 5445-51-2
• EC号: 226-651-2
• MDL号: MFCD00001325
• Beilstein号: 2046031
• PubChem SID: 160971134; 24893174
• PubChem CID: 2568

理论计算性质

• Acid pKa: 2.4844167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2158532
• LogD (pH = 7.4): -3.900152
• Log P: 0.74872607
• 摩尔折射率: 30.8621 cm^3
• 极化性: 12.281904 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 158 °C(lit.); 158°C; ca 158°C dec.
• 疏水性(logP): 0.101

安全信息

• 保存注意事项: CORROSIVE; Corrosive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: true; 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C6H8O4

详细说明

MP Biomedicals - 05208692

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C95803

包装
5 g in glass bottle

参考文献

• Metal chelating agent giving complexes some of which have importance as antitumour agents. Study of diamine-platinum complexes: Investigational New Drugs, 9, 1, (1991). See also feature article on platinum antitumor chemistry: Chem. Commun., 801 (1996).
• Used in preparation of technetium complexes for brain tomography: USP 4,895,960 (1991).
• Reaction with sulfuryl chloride under free-radical conditions gives 3-chlorocyclobutanecarboxylic acid: Org. Synth. Coll., 6, 271 (1988); the product has been used in the synthesis of a nucleoside antiviral agent: Tetrahedron Lett., 30, 6955 (1989).