1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase编号: 103476
• 分子式: C8H4O3
• 平均质量: 148.11556
• 单一同位素质量: 148.01604399
• SMILES: O=C1OC(=O)c2ccccc12
• Canonical SMILES: O=C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
• InChIKey: LGRFSURHDFAFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC传统名: phthalic anhydride; Pan
• 别名: 邻苯二甲酸酐; 邻苯二甲酸酐, ACS; Isobenzofuran-1,3-dione; 1,3-Isobenzofurandione; PHTHALIC ANHYDRIDE; Phthalic anhydride; Isobenzofuran-1,3-dione; 2,5-Isobenzofurandione; Benzene-1,2-dicarboxylic anhydride; Phthalic anhydride, ACS

登记号

• CAS号: 85-44-9
• EC号: 201-607-5
• MDL号: MFCD00005918
• Beilstein号: 118515
• 默克索引号: 147372
• PubChem SID: 24847534; 162090905; 24887514; 24859242
• PubChem CID: 6811
• CHEBI ID: 36605
• Chemspider ID: 6552
• 维基百科标题: Phthalic_anhydride

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4225837
• LogD (pH = 7.4): 1.4225837
• Log P: 1.4225837
• 摩尔折射率: 37.365 cm^3
• 极化性: 14.102598 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.62 g/100g (20—25 °C); ; 19.0 g/100g (100 °C); ; reacts slowly in water
• 外观: Flaky Crystals; white flakes
• 熔点: 129-133 °C; 130-133 °C; 130-134°C; 131 °C; 131 °C; 131-133°C; 131-134 °C(lit.)
• 沸点: 284 °C; 284 °C(lit.); 295 °C subl.; 295°C subl.
• 闪点: 152 °C (closed cup and DIN 51758); 152 °C; 152°C(305°F); 305.6 °F
• 自燃点: 1058 °F; 580 °C
• 密度: 1.527 g/cm^3 at 4 °C; 1.53; 1.53 g/cm^3, solid
• 蒸汽压: <0.01 mmHg ( 20 °C); 2.7 E-4 hPa at 20 °C
• 蒸汽密度: 5.1 (vs air); 5.10 (air = 1)

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• 保存注意事项: Moisture Sensitive
• RTECS编号: TI3150000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2214; UN2214
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 澳大利亚Hazchem: 2X
• 危险公开号: 22-37/38-41-42/43; R:22-37/38-41-42/43; R22, R37/38, R41, R42/43
• 安全公开号: 23-24/25-26-37/39-46; S:23-26-46-24/25-37/39; S2, S23, S24/25, S26, S37/39, S46
• 欧盟危险货物分类: C10
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 156
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07; GHS08
• GHS警示词: Danger
• NFPA704:
  

  1

  3

  0
• 爆炸极限: 10.4 %
• GHS危险声明: H302-H315-H317-H318-H334-H335; H334-H317-H318-H315-H302-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338-P342 + P311; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥99%; ≥97.0% (NT); ≥99%; ≥99.0%; ≥99.0% (T); 95+%; 99%; 99.0-100.2%
• 级别: ACS reagent; puriss.; purum; ReagentPlus®; SAJ first grade
• 燃烧残渣: ≤0.01%
• 杂质: ~2% phthalic acid
• 痕量阳离子: Fe: ≤5 ppm; heavy metals (as Pb): ≤5 ppm
• 痕量阴离子: chloride (Cl-): ≤0.002%; sulfate (SO42-): ≤0.003%
• Empirical Formula (Hill Notation): C8H4O3

详细说明

MP Biomedicals - 02151877

Crystalline
Purity: 99+%
Useful N-protecting reagent.

Sigma Aldrich - 320064

包装
2.5 kg in poly drum
25, 500 g in glass bottle

Sigma Aldrich - 125733

包装
1 kg in poly bottle
2.5 kg in poly drum
16 kg in fiber drum
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

参考文献

• Can be used for the dehydration of nitro aldols to nitroalkenes; see, e.g.: Org. Synth. Coll., 7, 396 (1990).
• For examples of formation of phthalimides from amines, see: Org. Synth. Coll., 4, 106 (1963); 5, 973 (1973). As an alternative to hydrazinolysis, ɑ-amino acids can also be quantitatively recovered from their phthaloyl derivatives by prolonged reaction with aqueous methylamine at room temperature: Can. J. Chem., 48, 3572 (1970).
• Reaction with H₂O₂ gives monoperphthalic acid, useful in peroxidation reactions; see, e.g.: Org. Synth. Coll.,3, 619 (1955); 5, 805 (1973). With urea hydrogen peroxide, provides a superior system for converting N-heteroaromatics and tert-amines to their N-oxides: Chem. Ber., 125, 1965 (1992)