2,3-dihydro-1,4-benzodioxin-2-ylmethanamine

• ChemBase编号: 14291
• 分子式: C9H11NO2
• 平均质量: 165.18914
• 单一同位素质量: 165.0789786
• SMILES: c12c(OCC(O1)CN)cccc2
• Canonical SMILES: NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2
• InChIKey: JHNURUNMNRSGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydro-1,4-benzodioxin-2-ylmethanamine; (2,3-dihydro-1,4-benzodioxin-2-yl)methanamine
• IUPAC传统名: 1,4-benzodioxan-2-methylamine
• 别名: 1,4-苯并二噁烷-2-甲胺; 2,3-二氢-1,4-苯并二氧-2-甲胺; 2-氨甲基-1,4-苯并二噁烷; (2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanamine; 2,3-dihydro-1,4-benzodioxin-2-ylmethylamine; (2,3-Dihydro-1,4-benzodioxin-2-yl)methylamine; 2-(Aminomethyl)-1,4-benzodioxane; 2-(Aminomethyl)-2,3-dihydro-1,4-benzodioxine 97%; (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amine; (2,3-Dihydrobenzo-1,4-dioxin-2-yl)methylamine; 1,4-Benzodioxane-2-methylamine; 2,3-Dihydro-1,4-benzodioxin-2-methanamine; 2-Aminomethyl-1,4-benzodioxane; C-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-methylamine

登记号

• CAS号: 4442-59-5
• EC号: 224-671-6
• MDL号: MFCD00203985
• PubChem SID: 160977598; 24885460
• PubChem CID: 15053

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1675088
• LogD (pH = 7.4): -0.8878898
• Log P: 0.7491616
• 摩尔折射率: 44.6354 cm^3
• 极化性: 18.002054 Å^3
• 极化表面积: 44.48 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

• 沸点: 105-110 °C/3 mmHg; 105-110°C/3mm
• 密度: 1.1679; 1.1679 g/mL at 25 °C
• 折射率: 1.5594; n20/D 1.5594
• 分配系数: 0.669

安全信息

• 保存注意事项: IRRITANT; Irritant/Corrosive
• RTECS编号: DF3676000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 37/38-41
• 安全公开号: 26-36/37/39
• TSCA收录: false
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 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%
• Empirical Formula (Hill Notation): C9H11NO2

详细说明

Sigma Aldrich - 678848

包装
1 g in glass bottle