2,3-dihydro-1-benzofuran-5-carbaldehyde

• ChemBase编号: 10499
• 分子式: C9H8O2
• 平均质量: 148.15862
• 单一同位素质量: 148.0524295
• SMILES: c12c(OCC2)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5-6H,3-4H2
• InChIKey: WEBVDBDZSOJGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydro-1-benzofuran-5-carbaldehyde
• IUPAC传统名: 2,3-dihydro-1-benzofuran-5-carbaldehyde
• 别名: 2,3-二氢苯并呋喃-5-甲醛; 2,3-dihydrobenzo[b]furan-5-carbaldehyde; 2,3-Dihydro-5-formylbenzo[b]furan; 2,3-Dihydro-1-benzofuran-5-carbaldehyde; 2,3-Dihydrobenzo[b]furan-5-carboxaldehyde; 2,3-Dihydrobenzo[b]furan-5-carboxaldehyde; 2,3-Dihydro-1-benzofuran-5-carbaldehyde; 2,3-Dihydrobenzofuran-5-carboxaldehyde; 2,3-Dihydrobenzofuran-5-carbaldehyde; 5-Formyl-2,3-dihydrobenzo[b]furan; 5-Formyl-2,3-dihydrobenzofuran; 5-Formylcoumaran; 2,3-Dihydrobenzofuran-5-carboxaldehyde

登记号

• CAS号: 55745-70-5
• EC号: 259-788-1
• MDL号: MFCD00068058
• PubChem SID: 160973806; 24882468
• PubChem CID: 735901

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5679654
• LogD (pH = 7.4): 1.5679654
• Log P: 1.5679654
• 摩尔折射率: 42.4148 cm^3
• 极化性: 15.772028 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: Oil
• 沸点: 84°C/0.1mm; 88-89 °C/0.1 mmHg(lit.); 88-89°C/0.1mm; 88-89°C/0.1mm; 93-96°C/0.2-0.3 Torr
• 闪点: >110 °C; >110°C; >110°C(230°F); >230 °F
• 密度: 1.177; 1.177 g/mL at 25 °C(lit.)
• 折射率: 1.6000; n20/D 1.6000(lit.)
• 疏水性(logP): 1.914

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38-42/43; 43
• 安全公开号: 23-24-26-37-45-60; 37/39
• TSCA收录: false; 否
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H315-H319-H334-H317-H335; H334
• GHS警示性声明: P261-P342 + P311; P285-P305+P351+P338-P302+P352-P321-P405-P501
• 个人保护装置: Eyeshields, Faceshields, 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%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8O2

详细说明

Sigma Aldrich - 631957

包装
1, 5 g in glass bottle

Toronto Research Chemicals - D448490

Hair dye composition.

参考文献

• Lanter, J., et al.: J. Med. Chem., 47, 656 (2004)
• Shen, Y., et al.: Chem. Pharm. Bull, 53, 32 (2004)