2-methylfuran

• ChemBase编号: 110042
• 分子式: C5H6O
• 平均质量: 82.10054
• 单一同位素质量: 82.04186481
• SMILES: Cc1ccco1
• Canonical SMILES: Cc1ccco1
• InChI: InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
• InChIKey: VQKFNUFAXTZWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylfuran
• IUPAC传统名: silvan
• 别名: 邻甲呋喃; 2-甲基呋喃; 5-Methylfuran; NSC 3707; NSC 5211; Sylvan; α-Methylfuran; 2-METHYLFURAN; Silvan; 2-Methylfuran

登记号

• CAS号: 534-22-5
• EC号: 208-594-5
• MDL号: MFCD00003248
• Beilstein号: 103733
• PubChem SID: 24896938; 162095393; 24901984
• PubChem CID: 10797
• Chemspider ID: 10340
• FEMA编号: 4179
• 维基百科标题: 2-Methylfuran
• Flavis Number: 13.03

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.3130527
• LogD (pH = 7.4): 1.3130527
• Log P: 1.3130527
• 摩尔折射率: 23.7211 cm^3
• 极化性: 8.954648 Å^3
• 极化表面积: 13.14 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: 3000 mg/L (20 °C) in water; Soluble in ethanol
• 外观: Colorless to pale yellow/green liquid
• 熔点: -89°C
• 沸点: 63 - 66°C; 63-65°C; 63-66 °C(lit.)
• 闪点: -22 °C; -22.2222222222222°C (-8°F); -30°C(-22°F); -7.6 °F
• 密度: 0.91 g/mL at 25 °C(lit.); 0.910; 0.927 g/mL
• 折射率: 1.4330; n20/D 1.433(lit.)
• 蒸汽压: 139 mmHg ( 20 °C); 561 mmHg ( 55 °C)
• 蒸汽密度: 2.8 (vs air)

安全信息

• RTECS编号: LU2625000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 2301; UN2301
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-23; 11-23/25-36-68; R:10
• 安全公开号: 4-9-16-20-23-26-33-36/37/39-45; 7/9-16-33-45; S:9-16-29
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• 主要危害: Very flammable, harmful
• NFPA704:
  

  3

  2

  1
• GHS危险声明: H225-H300-H330-H319-H341; H225-H331
• GHS警示性声明: P210-P261-P311; P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2301 3/PG 2

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; 98+%, stab.; 99%
• 级别: Halal; Kosher; NI
• 其他组分: 0.024% BHT as stabilizer; 450 ppm BHT as stabilizer
• Empirical Formula (Hill Notation): C5H6O

详细说明

MP Biomedicals - 05213507

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M46845

包装
100, 500 mL in glass bottle
5 mL in ampule

Sigma Aldrich - W417901

包装
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in steel drum

Toronto Research Chemicals - M305440

2-Methylfuran is a volatile organic compound (VOCs) used as a potential non-intrusive tool for screening of lung cancer.

参考文献

• McWilliams, et al.: Curr. Oncol. Rep., 4, 487 (2002)
• Buszewski, B., et al.: Biomed. Chromatogr., 21, 553 (2002)
• Ligor, T., et al.: J. Breath. Res., 1, 1 (2002)
• Has been used as a 5-carbon synthon in an enantioselective synthesis of pentitols by 5-lithiation followed by condensation with a chiral aldehyde. Subsequent opening of the furan ring was accomplished with bromine in acetonitrile: J. Am. Chem. Soc., 109, 3981 (1987).