1,3-dihydro-2-benzofuran

• ChemBase编号: 82197
• 分子式: C8H8O
• 平均质量: 120.14852
• 单一同位素质量: 120.05751488
• SMILES: O1Cc2ccccc2C1
• Canonical SMILES: O1Cc2c(C1)cccc2
• InChI: InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2
• InChIKey: SFLGSKRGOWRGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dihydro-2-benzofuran
• IUPAC传统名: phthalan
• 别名: 二氢异苯并呋喃; 1,3-二氢异苯并呋喃; 1,3-Dihydrobenzo[c]furan; 1,3-Dihydroisobenzofuran; 1,3-Dihydro-2-benzofuran; o-Xylylene oxide; Phthalan; Phthalane; 1,3-Dihydroisobenzofuran

登记号

• CAS号: 496-14-0
• EC号: 207-815-2
• MDL号: MFCD00005932
• Beilstein号: 111932
• PubChem SID: 24850604; 162069316
• PubChem CID: 10327
• 维基百科标题: Phthalane

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.6002499
• LogD (pH = 7.4): 1.6002499
• Log P: 1.6002499
• 摩尔折射率: 36.1797 cm^3
• 极化性: 13.970074 Å^3
• 极化表面积: 9.23 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

• 沸点: 192 °C(lit.); 192°C
• 闪点: 145.4 °F; 63 °C; 63°C(145°F)
• 密度: 1.094; 1.098 g/mL at 25 °C(lit.)
• 折射率: 1.5460; n20/D 1.546(lit.)

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 否
• GHS危险声明: H227
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H8O

详细说明

Sigma Aldrich - 176877

包装
5 g in glass bottle

参考文献

• Treatment of phthalan with excess Li metal in the presence of 4,4'-Di-tert-butylbiphenyl, B21470, results in opening of the furan ring. Sequential introduction of two different electrophiles can be effected in the resulting bis-benzylic species, consequently phthalan can be regarded as an o-xylene dianion synthon. This approach provides a convenient access to diols and hydroxy acids which can be readily dehydrated to benzo-fused 6- or 7-membered cyclic ethers or lactones: Tetrahedron, 51, 3351 (1995); see also: J. Org. Chem., 61, 4913 (1996); Tetrahedron Lett., 39, 7759 (1998).
• For use in synthesis of nine-membered cyclic dione ethers, see: Synlett, 909 (1993).