(2H2)but-2-enedioic acid

• ChemBase编号: 139732
• 分子式: C4H4O4
• 平均质量: 116.07216
• 单一同位素质量: 116.01095861
• SMILES: C(=CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C=CC(=O)O
• InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
• InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₂)but-2-enedioic acid
• IUPAC传统名: (^2H₂)but-2-enedioic acid
• 别名: 富马酸-2,3-d2; 马来酸-2,3-d2; Fumaric acid-2,3-d2; Maleic acid-2,3-d2

登记号

• CAS号: 24461-32-3
• MDL号: MFCD00144720; MFCD00144378
• PubChem SID: 24872194; 162233980
• PubChem CID: 12201062

理论计算性质

• Acid pKa: 3.5457325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1057482
• LogD (pH = 7.4): -6.3127127
• Log P: -0.04091433
• 摩尔折射率: 24.607 cm^3
• 极化性: 9.126 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: 137-140 °C(lit.); 299-300 °C (subl.)(lit.)
• 闪点: 230 °C; 446 °F
• 质量偏移: M+2

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 1; 3
• 危险公开号: 22-36/37/38-43; 36
• 安全公开号: 24-26-28-37-46; 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H317-H319-H335; H319
• GHS警示性声明: P261-P280-P305 + P351 + P338; P305 + P351 + P338

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 118.05 by atom % calculation; mol wt 118.06 by atom % calculation
• 线性分子式: HO2CCD=CDCO2H

详细说明

Sigma Aldrich - 615595

包装
5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 486671

包装
5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.